From bd4e76e57c3b017a47aa12951e8b1c8ce2cfd2a9 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 14 Oct 2024 15:49:58 -0600 Subject: [PATCH] Tony's changes for viscosity and heat in transport. ex13_impl failed in Release. --- examples/ex12b | 37 +- examples/ex12b.out | 8316 +++++++++------------------------------ src/Solution.cxx | 2 + src/Solution.h | 3 + src/global_structures.h | 17 +- src/kinetics.cpp | 3 +- src/mainsubs.cpp | 2 + src/transport.cpp | 237 +- 8 files changed, 2030 insertions(+), 6587 deletions(-) diff --git a/examples/ex12b b/examples/ex12b index f7f3af99a..0130b7dc8 100644 --- a/examples/ex12b +++ b/examples/ex12b @@ -1,4 +1,4 @@ -#DATABASE ../database/phreeqc.dat +DATABASE ../database/phreeqc.dat #PRINT # -reset false @@ -15,14 +15,16 @@ EXCHANGE 1-31 KX 0.048 END TRANSPORT - -cells 30 + -cells 10 -lengths 0.3333333 -shifts 1 -flow_direction diffusion -boundary_conditions constant closed -thermal_diffusion 3.0 # heat is retarded equal to Na -diffusion_coefficient 0.3e-9 # m^2/s - -time_step 1.0e+10 1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122 +# -multi_d true 0.3e-9 1 0.05 1.0 false +# -implicit true + -time_step 1.0e+9 1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122 USER_GRAPH 1 Example 12b -headings Tradit:Na Cl TC Analyt # -headings TC Analyt @@ -57,18 +59,35 @@ USER_GRAPH 1 Example 12b -end END -Reinitialize the column... +# Reinitialize the column... copy cell 31 1-30 END TRANSPORT - -multi_d true 0.3e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout - -thermal_diffusion 3.0 1.33e-9 # efine the diffusion coefficient for heat to be equal to Na - -implicit true 3 -12 # max_mixf = 3, min_dif_LM = -12 +-shifts 1 + -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + -thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na USER_GRAPH 1 Example 12b - -headings MultiD&Visc&Implicit:Na Cl TC + -headings MultiD&Visc:Na Cl TC -start 10 x = DIST 20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red 30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green - 40 PLOT_XY x, TC, symbol = Circle, line_width = 0, symbol_size = 8, y-axis 2, color = Blue + 40 PLOT_XY x, TC, symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue +END +# Reinitialize the column... +copy cell 31 1-30 +USER_GRAPH 1; -connect_simulations false +END +TRANSPORT +-shifts 1 + -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + -thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na + -implicit true 3 -12 # max_mixf = 3, min_dif_LM = -12 +USER_GRAPH 1 Example 12b + -headings MultiD&Visc&Implicit:Na Cl TC + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red + 30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green + 40 PLOT_XY x, TC, symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue END diff --git a/examples/ex12b.out b/examples/ex12b.out index 00f8b1d07..291017e7f 100644 --- a/examples/ex12b.out +++ b/examples/ex12b.out @@ -118,10 +118,10 @@ Initial solution 1. 24 mM KBr, initial temp 0C pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -249,16 +249,16 @@ Reading input data for simulation 2. ------------------------------------ TRANSPORT - cells 30 + cells 10 lengths 0.3333333 shifts 1 flow_direction diffusion boundary_conditions constant closed thermal_diffusion 3.0 # heat is retarded equal to Na diffusion_coefficient 0.3e-9 # m^2/s - time_step 1.0e+10 1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122 + time_step 1.0e+9 1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122 USER_GRAPH 1 Example 12b -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 30. +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. WARNING: No dispersivities were read; disp = 0 assumed. -headings Tradit:Na Cl TC Analyt -chart_title "Compare traditional and multicomponent diffusive transport" @@ -376,10 +376,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -442,10 +442,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -508,10 +508,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -574,10 +574,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -640,10 +640,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -706,10 +706,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -772,10 +772,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -838,10 +838,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -904,10 +904,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -970,10 +970,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -1013,41 +1013,61 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 11. 24 mM KBr, initial temp 0C -Using exchange 11. +WARNING: +Calculating transport: 10 (mobile) cells, 1 shifts, 13 mixruns... ------------------------------Exchange composition------------------------------ -X 4.800e-02 mol +Transport step 1. Mixrun 1. - Equiv- Equivalent Log - Species Moles alents Fraction Gamma +Transport step 1. Mixrun 2. - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 +Transport step 1. Mixrun 3. + +Transport step 1. Mixrun 4. + +Transport step 1. Mixrun 5. + +Transport step 1. Mixrun 6. + +Transport step 1. Mixrun 7. + +Transport step 1. Mixrun 8. + +Transport step 1. Mixrun 9. + +Transport step 1. Mixrun 10. + +Transport step 1. Mixrun 11. + +Transport step 1. Mixrun 12. + +Transport step 1. Mixrun 13. + +Using solution 0. Solution after simulation 2. -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (143 overall) + Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1056,31 +1076,39 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(297 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 12. 24 mM KBr, initial temp 0C -Using exchange 12. +Using mix 1. +Using exchange 1. Exchange assemblage after simulation 2. + +Mixture 1. + + 4.154e-01 Solution 0 Solution after simulation 2. + 3.769e-01 Solution 1 Solution after simulation 2. + 2.077e-01 Solution 2 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1089,31 +1117,35 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + NaX 3.418e-02 3.418e-02 7.121e-01 -0.063 + KX 1.382e-02 1.382e-02 2.879e-01 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 + Br 4.098e-03 4.098e-03 + Cl 1.990e-02 1.990e-02 + K 7.678e-03 7.678e-03 + Na 1.632e-02 1.632e-02 ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + pH = 7.086 Charge balance + pe = 12.300 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 16°C) = 2435 + Density (g/cm³) = 1.00009 + Volume (L) = 1.00162 + Viscosity (mPa s) = 1.09808 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -2.086e-08 + Temperature (°C) = 16.41 + Pressure (atm) = 1.00 + Electrical balance (eq) = 2.086e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (156 overall) + Iterations = 9 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1122,31 +1154,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 + H+ 9.278e-08 8.203e-08 -7.033 -7.086 -0.053 0.00 + OH- 7.242e-08 6.218e-08 -7.140 -7.206 -0.066 -4.40 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 +Br 4.098e-03 + Br- 4.098e-03 3.507e-03 -2.387 -2.455 -0.068 24.19 +Cl 1.990e-02 + Cl- 1.990e-02 1.712e-02 -1.701 -1.766 -0.065 17.86 + HCl 4.984e-10 5.103e-10 -9.302 -9.292 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + H2 0.000e+00 0.000e+00 -41.887 -41.885 0.002 28.62 +K 7.678e-03 + K+ 7.678e-03 6.599e-03 -2.115 -2.181 -0.066 8.79 +Na 1.632e-02 + Na+ 1.632e-02 1.413e-02 -1.787 -1.850 -0.063 -1.81 +O(0) 6.791e-12 + O2 3.395e-12 3.414e-12 -11.469 -11.467 0.002 29.65 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(289 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + H2(g) -38.81 -41.88 -3.08 H2 + H2O(g) -1.73 -0.00 1.73 H2O + Halite -5.18 -3.62 1.56 NaCl + O2(g) -8.64 -11.47 -2.82 O2 + Sylvite -4.80 -3.95 0.86 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 13. 24 mM KBr, initial temp 0C -Using exchange 13. +Using mix 2. +Using exchange 2. Exchange assemblage after simulation 2. + +Mixture 2. + + 2.077e-01 Solution 1 Solution after simulation 2. + 5.846e-01 Solution 2 Solution after simulation 2. + 2.077e-01 Solution 3 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1155,31 +1200,35 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 3.576e-02 3.576e-02 7.450e-01 0.000 + NaX 1.224e-02 1.224e-02 2.550e-01 -0.062 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 + Br 1.158e-02 1.158e-02 + Cl 1.242e-02 1.242e-02 + K 1.854e-02 1.854e-02 + Na 5.464e-03 5.464e-03 ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + pH = 7.138 Charge balance + pe = 13.226 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 6°C) = 2040 + Density (g/cm³) = 1.00154 + Volume (L) = 1.00067 + Viscosity (mPa s) = 1.47979 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -5.042e-08 + Temperature (°C) = 5.80 + Pressure (atm) = 1.00 + Electrical balance (eq) = 5.042e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (169 overall) + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1188,31 +1237,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H+ 8.216e-08 7.276e-08 -7.085 -7.138 -0.053 0.00 + OH- 3.204e-08 2.757e-08 -7.494 -7.560 -0.065 -5.30 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Br 1.158e-02 + Br- 1.158e-02 9.936e-03 -1.936 -2.003 -0.067 23.24 +Cl 1.242e-02 + Cl- 1.242e-02 1.071e-02 -1.906 -1.970 -0.064 17.14 + HCl 2.953e-10 3.023e-10 -9.530 -9.520 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + H2 0.000e+00 0.000e+00 -43.792 -43.790 0.002 28.63 +K 1.854e-02 + K+ 1.854e-02 1.597e-02 -1.732 -1.797 -0.065 8.25 +Na 5.464e-03 + Na+ 5.464e-03 4.742e-03 -2.262 -2.324 -0.062 -2.69 +O(0) 7.479e-12 + O2 3.739e-12 3.760e-12 -11.427 -11.425 0.002 28.40 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(278 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + H2(g) -40.75 -43.79 -3.04 H2 + H2O(g) -2.03 -0.00 2.03 H2O + Halite -5.85 -4.29 1.55 NaCl + O2(g) -8.70 -11.42 -2.72 O2 + Sylvite -4.56 -3.77 0.80 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 14. 24 mM KBr, initial temp 0C -Using exchange 14. +Using mix 3. +Using exchange 3. Exchange assemblage after simulation 2. + +Mixture 3. + + 2.077e-01 Solution 2 Solution after simulation 2. + 5.846e-01 Solution 3 Solution after simulation 2. + 2.077e-01 Solution 4 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1221,31 +1283,35 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.514e-02 4.514e-02 9.405e-01 0.000 + NaX 2.855e-03 2.855e-03 5.948e-02 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 + Br 1.728e-02 1.728e-02 + Cl 6.719e-03 6.719e-03 + K 2.276e-02 2.276e-02 + Na 1.241e-03 1.241e-03 ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + pH = 7.090 Charge balance + pe = 13.856 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1862 + Density (g/cm³) = 1.00177 + Volume (L) = 1.00076 + Viscosity (mPa s) = 1.70216 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -7.292e-08 + Temperature (°C) = 1.44 + Pressure (atm) = 1.00 + Electrical balance (eq) = 7.292e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (182 overall) + Iterations = 4 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1254,31 +1320,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H+ 9.168e-08 8.125e-08 -7.038 -7.090 -0.052 0.00 + OH- 1.895e-08 1.632e-08 -7.722 -7.787 -0.065 -5.84 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Br 1.728e-02 + Br- 1.728e-02 1.484e-02 -1.762 -1.829 -0.066 22.70 +Cl 6.719e-03 + Cl- 6.719e-03 5.798e-03 -2.173 -2.237 -0.064 16.70 + HCl 1.835e-10 1.879e-10 -9.736 -9.726 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + H2 0.000e+00 0.000e+00 -44.935 -44.932 0.002 28.64 +K 2.276e-02 + K+ 2.276e-02 1.962e-02 -1.643 -1.707 -0.064 7.95 +Na 1.241e-03 + Na+ 1.241e-03 1.078e-03 -2.906 -2.967 -0.061 -3.16 +O(0) 3.370e-11 + O2 1.685e-11 1.694e-11 -10.773 -10.771 0.002 27.74 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(274 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + H2(g) -41.91 -44.93 -3.02 H2 + H2O(g) -2.17 -0.00 2.17 H2O + Halite -6.75 -5.20 1.55 NaCl + O2(g) -8.10 -10.77 -2.68 O2 + Sylvite -4.72 -3.94 0.77 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 15. 24 mM KBr, initial temp 0C -Using exchange 15. +Using mix 4. +Using exchange 4. Exchange assemblage after simulation 2. + +Mixture 4. + + 2.077e-01 Solution 3 Solution after simulation 2. + 5.846e-01 Solution 4 Solution after simulation 2. + 2.077e-01 Solution 5 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1287,31 +1366,35 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.753e-02 4.753e-02 9.902e-01 0.000 + NaX 4.680e-04 4.680e-04 9.751e-03 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 + Br 2.089e-02 2.089e-02 + Cl 3.110e-03 3.110e-03 + K 2.380e-02 2.380e-02 + Na 2.021e-04 2.021e-04 ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + pH = 7.043 Charge balance + pe = 14.257 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1813 + Density (g/cm³) = 1.00186 + Volume (L) = 1.00085 + Viscosity (mPa s) = 1.77161 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -8.717e-08 + Temperature (°C) = 0.26 + Pressure (atm) = 1.00 + Electrical balance (eq) = 8.717e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (195 overall) + Iterations = 7 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1320,31 +1403,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H+ 1.022e-07 9.060e-08 -6.991 -7.043 -0.052 0.00 + OH- 1.513e-08 1.304e-08 -7.820 -7.885 -0.065 -6.01 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Br 2.089e-02 + Br- 2.089e-02 1.794e-02 -1.680 -1.746 -0.066 22.53 +Cl 3.110e-03 + Cl- 3.110e-03 2.684e-03 -2.507 -2.571 -0.064 16.57 + HCl 9.542e-11 9.769e-11 -10.020 -10.010 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + H2 0.000e+00 0.000e+00 -45.635 -45.633 0.002 28.64 +K 2.380e-02 + K+ 2.380e-02 2.052e-02 -1.623 -1.688 -0.064 7.86 +Na 2.021e-04 + Na+ 2.021e-04 1.755e-04 -3.694 -3.756 -0.061 -3.30 +O(0) 3.001e-10 + O2 1.501e-10 1.509e-10 -9.824 -9.821 0.002 27.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + H2(g) -42.62 -45.63 -3.01 H2 + H2O(g) -2.20 -0.00 2.20 H2O + Halite -7.88 -6.33 1.55 NaCl + O2(g) -7.16 -9.82 -2.66 O2 + Sylvite -5.02 -4.26 0.77 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 16. 24 mM KBr, initial temp 0C -Using exchange 16. +Using mix 5. +Using exchange 5. Exchange assemblage after simulation 2. + +Mixture 5. + + 2.077e-01 Solution 4 Solution after simulation 2. + 5.846e-01 Solution 5 Solution after simulation 2. + 2.077e-01 Solution 6 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1353,31 +1449,35 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.794e-02 4.794e-02 9.988e-01 0.000 + NaX 5.659e-05 5.659e-05 1.179e-03 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 + Br 2.278e-02 2.278e-02 + Cl 1.216e-03 1.216e-03 + K 2.398e-02 2.398e-02 + Na 2.441e-05 2.441e-05 ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + pH = 7.017 Charge balance + pe = 14.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00192 + Volume (L) = 1.00088 + Viscosity (mPa s) = 1.78531 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -9.465e-08 + Temperature (°C) = 0.04 + Pressure (atm) = 1.00 + Electrical balance (eq) = 9.465e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (208 overall) + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1386,31 +1486,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H+ 1.085e-07 9.622e-08 -6.964 -7.017 -0.052 0.00 + OH- 1.393e-08 1.201e-08 -7.856 -7.921 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Br 2.278e-02 + Br- 2.278e-02 1.957e-02 -1.642 -1.708 -0.066 22.49 +Cl 1.216e-03 + Cl- 1.216e-03 1.049e-03 -2.915 -2.979 -0.064 16.54 + HCl 3.967e-11 4.061e-11 -10.402 -10.391 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + H2 0.000e+00 0.000e+00 -45.374 -45.371 0.002 28.65 +K 2.398e-02 + K+ 2.398e-02 2.068e-02 -1.620 -1.685 -0.064 7.84 +Na 2.441e-05 + Na+ 2.441e-05 2.120e-05 -4.613 -4.674 -0.061 -3.33 +O(0) 7.373e-11 + O2 3.687e-11 3.707e-11 -10.433 -10.431 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 + H2(g) -42.36 -45.37 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + Halite -9.20 -7.65 1.55 NaCl + O2(g) -7.77 -10.43 -2.66 O2 + Sylvite -5.43 -4.66 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 17. 24 mM KBr, initial temp 0C -Using exchange 17. +Using mix 6. +Using exchange 6. Exchange assemblage after simulation 2. + +Mixture 6. + + 2.077e-01 Solution 5 Solution after simulation 2. + 5.846e-01 Solution 6 Solution after simulation 2. + 2.077e-01 Solution 7 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1419,31 +1532,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.799e-02 4.799e-02 9.999e-01 0.000 + NaX 5.158e-06 5.158e-06 1.074e-04 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 + Br 2.360e-02 2.360e-02 + Cl 3.957e-04 3.957e-04 K 2.400e-02 2.400e-02 + Na 2.224e-06 2.224e-06 ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium + pH = 7.005 Charge balance + pe = 13.211 Adjusted to redox equilibrium Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 + Density (g/cm³) = 1.00195 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78721 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 + Total alkalinity (eq/kg) = -9.789e-08 Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Electrical balance (eq) = 9.787e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (221 overall) + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1452,31 +1568,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H+ 1.114e-07 9.876e-08 -6.953 -7.005 -0.052 0.00 + OH- 1.353e-08 1.166e-08 -7.869 -7.933 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Br 2.360e-02 + Br- 2.360e-02 2.027e-02 -1.627 -1.693 -0.066 22.49 +Cl 3.957e-04 + Cl- 3.957e-04 3.416e-04 -3.403 -3.466 -0.064 16.53 + HCl 1.326e-11 1.357e-11 -10.878 -10.867 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 + H2 0.000e+00 0.000e+00 -43.467 -43.464 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 +Na 2.224e-06 + Na+ 2.224e-06 1.932e-06 -5.653 -5.714 -0.061 -3.34 +O(0) 1.099e-14 + O2 5.495e-15 5.525e-15 -14.260 -14.258 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 + H2(g) -40.45 -43.46 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + Halite -10.73 -9.18 1.55 NaCl + O2(g) -11.60 -14.26 -2.66 O2 + Sylvite -5.91 -5.15 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 18. 24 mM KBr, initial temp 0C -Using exchange 18. +Using mix 7. +Using exchange 7. Exchange assemblage after simulation 2. + +Mixture 7. + + 2.077e-01 Solution 6 Solution after simulation 2. + 5.846e-01 Solution 7 Solution after simulation 2. + 2.077e-01 Solution 8 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1485,31 +1614,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 3.567e-07 3.567e-07 7.432e-06 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 + Br 2.389e-02 2.389e-02 + Cl 1.056e-04 1.056e-04 K 2.400e-02 2.400e-02 + Na 1.538e-07 1.538e-07 ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium + pH = 7.001 Charge balance + pe = 13.764 Adjusted to redox equilibrium Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 + Density (g/cm³) = 1.00196 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78739 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 + Total alkalinity (eq/kg) = -9.903e-08 Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Electrical balance (eq) = 9.900e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (234 overall) + Iterations = 8 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1518,31 +1650,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H+ 1.124e-07 9.967e-08 -6.949 -7.001 -0.052 0.00 + OH- 1.341e-08 1.155e-08 -7.873 -7.937 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Br 2.389e-02 + Br- 2.389e-02 2.052e-02 -1.622 -1.688 -0.066 22.49 +Cl 1.056e-04 + Cl- 1.056e-04 9.118e-05 -3.976 -4.040 -0.064 16.53 + HCl 3.571e-12 3.656e-12 -11.447 -11.437 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 + H2 0.000e+00 0.000e+00 -44.566 -44.563 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 +Na 1.538e-07 + Na+ 1.538e-07 1.336e-07 -6.813 -6.874 -0.061 -3.34 +O(0) 1.729e-12 + O2 8.646e-13 8.694e-13 -12.063 -12.061 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 + H2(g) -41.55 -44.56 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + Halite -12.46 -10.91 1.55 NaCl + O2(g) -9.40 -12.06 -2.66 O2 + Sylvite -6.49 -5.72 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 19. 24 mM KBr, initial temp 0C -Using exchange 19. +Using mix 8. +Using exchange 8. Exchange assemblage after simulation 2. + +Mixture 8. + + 2.077e-01 Solution 7 Solution after simulation 2. + 5.846e-01 Solution 8 Solution after simulation 2. + 2.077e-01 Solution 9 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1551,31 +1696,35 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 1.866e-08 1.866e-08 3.887e-07 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 + Br 2.398e-02 2.398e-02 + Cl 2.266e-05 2.266e-05 K 2.400e-02 2.400e-02 + Na 8.045e-09 8.045e-09 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + pe = 13.704 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 + Total alkalinity (eq/kg) = -9.936e-08 Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Pressure (atm) = 1.00 + Electrical balance (eq) = 9.932e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (247 overall) + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1584,31 +1733,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H+ 1.127e-07 9.993e-08 -6.948 -7.000 -0.052 0.00 + OH- 1.337e-08 1.152e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Br 2.398e-02 + Br- 2.398e-02 2.059e-02 -1.620 -1.686 -0.066 22.49 +Cl 2.266e-05 + Cl- 2.266e-05 1.956e-05 -4.645 -4.709 -0.064 16.53 + HCl 7.682e-13 7.865e-13 -12.115 -12.104 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 + H2 0.000e+00 0.000e+00 -44.444 -44.441 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 +Na 8.045e-09 + Na+ 8.045e-09 6.989e-09 -8.094 -8.156 -0.061 -3.34 +O(0) 9.863e-13 + O2 4.932e-13 4.959e-13 -12.307 -12.305 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 + H2(g) -41.43 -44.44 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + Halite -14.41 -12.86 1.55 NaCl + O2(g) -9.65 -12.30 -2.66 O2 + Sylvite -7.16 -6.39 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 20. 24 mM KBr, initial temp 0C -Using exchange 20. +Using mix 9. +Using exchange 9. Exchange assemblage after simulation 2. + +Mixture 9. + + 2.077e-01 Solution 8 Solution after simulation 2. + 5.846e-01 Solution 9 Solution after simulation 2. + 2.077e-01 Solution 10 Solution after simulation 2. -----------------------------Exchange composition------------------------------ @@ -1617,31 +1779,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 7.270e-10 7.270e-10 1.515e-08 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 2.400e-02 2.400e-02 + Cl 3.808e-06 3.808e-06 K 2.400e-02 2.400e-02 + Na 3.135e-10 3.135e-10 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + pe = 13.610 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 + Total alkalinity (eq/kg) = -9.943e-08 Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Electrical balance (eq) = 9.940e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (260 overall) + Iterations = 6 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1650,31 +1815,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + H+ 1.128e-07 9.999e-08 -6.948 -7.000 -0.052 0.00 OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 Br 2.400e-02 Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Cl 3.808e-06 + Cl- 3.808e-06 3.287e-06 -5.419 -5.483 -0.064 16.53 + HCl 1.291e-13 1.322e-13 -12.889 -12.879 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 + H2 0.000e+00 0.000e+00 -44.255 -44.252 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 +Na 3.135e-10 + Na+ 3.135e-10 2.723e-10 -9.504 -9.565 -0.061 -3.34 +O(0) 4.131e-13 + O2 2.065e-13 2.077e-13 -12.685 -12.683 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 + H2(g) -41.24 -44.25 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + Halite -16.60 -15.05 1.55 NaCl + O2(g) -10.02 -12.68 -2.66 O2 + Sylvite -7.93 -7.17 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 21. 24 mM KBr, initial temp 0C -Using exchange 21. +Using mix 10. +Using exchange 10. Exchange assemblage after simulation 2. + +Mixture 10. + + 2.077e-01 Solution 9 Solution after simulation 2. + 7.923e-01 Solution 10 Solution after simulation 2. + 0.000e+00 Solution 11 24 mM KBr, initial temp 0C -----------------------------Exchange composition------------------------------ @@ -1683,31 +1861,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 2.088e-11 2.088e-11 4.350e-10 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 2.400e-02 2.400e-02 + Cl 5.237e-07 5.237e-07 K 2.400e-02 2.400e-02 + Na 9.004e-12 9.004e-12 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + pe = 13.522 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -9.945e-08 Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Electrical balance (eq) = 9.943e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (273 overall) + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1721,59 +1902,99 @@ X 4.800e-02 mol H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 Br 2.400e-02 Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Cl 5.237e-07 + Cl- 5.237e-07 4.521e-07 -6.281 -6.345 -0.064 16.53 + HCl 1.777e-14 1.819e-14 -13.750 -13.740 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 + H2 0.000e+00 0.000e+00 -44.078 -44.076 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 +Na 9.004e-12 + Na+ 9.004e-12 7.822e-12 -11.046 -11.107 -0.061 -3.34 +O(0) 1.831e-13 + O2 9.154e-14 9.204e-14 -13.038 -13.036 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 + H2(g) -41.06 -44.08 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + Halite -19.00 -17.45 1.55 NaCl + O2(g) -10.38 -13.04 -2.66 O2 + Sylvite -8.79 -8.03 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 22. 24 mM KBr, initial temp 0C -Using exchange 22. +------------------ +End of simulation. +------------------ ------------------------------Exchange composition------------------------------ +------------------------------------ +Reading input data for simulation 3. +------------------------------------ -X 4.800e-02 mol + copy cell 31 1-30 + END +------------------ +End of simulation. +------------------ - Equiv- Equivalent Log - Species Moles alents Fraction Gamma +------------------------------------ +Reading input data for simulation 4. +------------------------------------ - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + TRANSPORT + shifts 1 + multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na + USER_GRAPH 1 Example 12b +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +------------------------------------ +Column data retained from former run +------------------------------------ + + -headings MultiD&Visc:Na Cl TC + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red + 30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green + 40 PLOT_XY x, TC, symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue + END +------------------------------------ +Beginning of transport calculations. +------------------------------------ + +------------------------------- +Equilibrating initial solutions +------------------------------- + +Using solution 0. Solution after simulation 2. -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (286 overall) + Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1782,31 +2003,33 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(297 K, 1 atm) - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 23. 24 mM KBr, initial temp 0C -Using exchange 23. +Using solution 1. 24 mM KBr, initial temp 0C +Using exchange 1. -----------------------------Exchange composition------------------------------ @@ -1828,10 +2051,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -1839,7 +2062,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (299 overall) + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1871,8 +2094,8 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 24. 24 mM KBr, initial temp 0C -Using exchange 24. +Using solution 2. 24 mM KBr, initial temp 0C +Using exchange 2. -----------------------------Exchange composition------------------------------ @@ -1894,10 +2117,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -1905,7 +2128,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (312 overall) + Iterations = 13 (26 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1937,8 +2160,8 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 25. 24 mM KBr, initial temp 0C -Using exchange 25. +Using solution 3. 24 mM KBr, initial temp 0C +Using exchange 3. -----------------------------Exchange composition------------------------------ @@ -1960,10 +2183,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -1971,7 +2194,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (325 overall) + Iterations = 13 (39 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2003,8 +2226,8 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 26. 24 mM KBr, initial temp 0C -Using exchange 26. +Using solution 4. 24 mM KBr, initial temp 0C +Using exchange 4. -----------------------------Exchange composition------------------------------ @@ -2026,10 +2249,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -2037,7 +2260,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (338 overall) + Iterations = 13 (52 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2069,8 +2292,8 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 27. 24 mM KBr, initial temp 0C -Using exchange 27. +Using solution 5. 24 mM KBr, initial temp 0C +Using exchange 5. -----------------------------Exchange composition------------------------------ @@ -2092,10 +2315,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -2103,7 +2326,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (351 overall) + Iterations = 13 (65 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2135,8 +2358,8 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 28. 24 mM KBr, initial temp 0C -Using exchange 28. +Using solution 6. 24 mM KBr, initial temp 0C +Using exchange 6. -----------------------------Exchange composition------------------------------ @@ -2158,10 +2381,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -2169,7 +2392,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (364 overall) + Iterations = 13 (78 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2201,8 +2424,8 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 29. 24 mM KBr, initial temp 0C -Using exchange 29. +Using solution 7. 24 mM KBr, initial temp 0C +Using exchange 7. -----------------------------Exchange composition------------------------------ @@ -2224,10 +2447,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -2235,7 +2458,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (377 overall) + Iterations = 13 (91 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2267,8 +2490,8 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using solution 30. 24 mM KBr, initial temp 0C -Using exchange 30. +Using solution 8. 24 mM KBr, initial temp 0C +Using exchange 8. -----------------------------Exchange composition------------------------------ @@ -2290,10 +2513,10 @@ X 4.800e-02 mol pH = 7.000 Charge balance pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 + Specific Conductance (µS/cm, 0°C) = 1805 Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 @@ -2301,7 +2524,7 @@ X 4.800e-02 mol Temperature (°C) = 0.00 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (390 overall) + Iterations = 13 (104 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2333,256 +2556,145 @@ O(0) 1.011e-15 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -WARNING: -Calculating transport: 30 (mobile) cells, 1 shifts, 122 mixruns... - - -Transport step 1. Mixrun 1. - -Transport step 1. Mixrun 2. - -Transport step 1. Mixrun 3. - -Transport step 1. Mixrun 4. - -Transport step 1. Mixrun 5. - -Transport step 1. Mixrun 6. - -Transport step 1. Mixrun 7. - -Transport step 1. Mixrun 8. - -Transport step 1. Mixrun 9. - -Transport step 1. Mixrun 10. - -Transport step 1. Mixrun 11. - -Transport step 1. Mixrun 12. - -Transport step 1. Mixrun 13. - -Transport step 1. Mixrun 14. - -Transport step 1. Mixrun 15. - -Transport step 1. Mixrun 16. - -Transport step 1. Mixrun 17. - -Transport step 1. Mixrun 18. - -Transport step 1. Mixrun 19. - -Transport step 1. Mixrun 20. - -Transport step 1. Mixrun 21. - -Transport step 1. Mixrun 22. - -Transport step 1. Mixrun 23. - -Transport step 1. Mixrun 24. - -Transport step 1. Mixrun 25. - -Transport step 1. Mixrun 26. - -Transport step 1. 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Mixrun 58. - -Transport step 1. Mixrun 59. - -Transport step 1. Mixrun 60. - -Transport step 1. Mixrun 61. - -Transport step 1. Mixrun 62. - -Transport step 1. Mixrun 63. - -Transport step 1. Mixrun 64. - -Transport step 1. Mixrun 65. - -Transport step 1. Mixrun 66. - -Transport step 1. Mixrun 67. - -Transport step 1. Mixrun 68. - -Transport step 1. Mixrun 69. - -Transport step 1. Mixrun 70. - -Transport step 1. Mixrun 71. - -Transport step 1. Mixrun 72. - -Transport step 1. Mixrun 73. - -Transport step 1. Mixrun 74. - -Transport step 1. Mixrun 75. - -Transport step 1. Mixrun 76. - -Transport step 1. Mixrun 77. - -Transport step 1. Mixrun 78. - -Transport step 1. Mixrun 79. - -Transport step 1. Mixrun 80. - -Transport step 1. Mixrun 81. - -Transport step 1. Mixrun 82. - -Transport step 1. Mixrun 83. - -Transport step 1. Mixrun 84. - -Transport step 1. Mixrun 85. - -Transport step 1. Mixrun 86. +Using solution 9. 24 mM KBr, initial temp 0C +Using exchange 9. -Transport step 1. Mixrun 87. +-----------------------------Exchange composition------------------------------ -Transport step 1. Mixrun 88. +X 4.800e-02 mol -Transport step 1. Mixrun 89. + Equiv- Equivalent Log + Species Moles alents Fraction Gamma -Transport step 1. Mixrun 90. + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -Transport step 1. Mixrun 91. +-----------------------------Solution composition------------------------------ -Transport step 1. Mixrun 92. + Elements Molality Moles -Transport step 1. Mixrun 93. + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 -Transport step 1. Mixrun 94. +----------------------------Description of solution---------------------------- -Transport step 1. Mixrun 95. + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (117 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 -Transport step 1. Mixrun 96. +----------------------------Distribution of species---------------------------- -Transport step 1. Mixrun 97. + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol -Transport step 1. Mixrun 98. + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 -Transport step 1. Mixrun 99. +------------------------------Saturation indices------------------------------- -Transport step 1. Mixrun 100. + Phase SI** log IAP log K(273 K, 1 atm) -Transport step 1. Mixrun 101. + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 -Transport step 1. Mixrun 102. +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. -Transport step 1. Mixrun 103. +Using solution 10. 24 mM KBr, initial temp 0C +Using exchange 10. -Transport step 1. Mixrun 104. +-----------------------------Exchange composition------------------------------ -Transport step 1. Mixrun 105. +X 4.800e-02 mol -Transport step 1. Mixrun 106. + Equiv- Equivalent Log + Species Moles alents Fraction Gamma -Transport step 1. Mixrun 107. + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -Transport step 1. Mixrun 108. +-----------------------------Solution composition------------------------------ -Transport step 1. Mixrun 109. + Elements Molality Moles -Transport step 1. Mixrun 110. + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 -Transport step 1. Mixrun 111. +----------------------------Description of solution---------------------------- -Transport step 1. Mixrun 112. + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (130 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 -Transport step 1. Mixrun 113. +----------------------------Distribution of species---------------------------- -Transport step 1. Mixrun 114. + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol -Transport step 1. Mixrun 115. + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 -Transport step 1. Mixrun 116. +------------------------------Saturation indices------------------------------- -Transport step 1. Mixrun 117. + Phase SI** log IAP log K(273 K, 1 atm) -Transport step 1. Mixrun 118. + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 -Transport step 1. Mixrun 119. +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. -Transport step 1. Mixrun 120. +WARNING: +Calculating transport: 10 (mobile) cells, 1 shifts, 373 mixruns... -Transport step 1. Mixrun 121. -Transport step 1. Mixrun 122. +Transport step 1. Multicomponent diffusion run 373. - 24 1.9917e-09 -Using solution 0. Solution after simulation 2. +Using solution 0. Solution after simulation 4. -----------------------------Solution composition------------------------------ @@ -2640,15 +2752,14 @@ O(0) 0.000e+00 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 2.1734e+01 1.8991e-09 Using mix 1. -Using exchange 1. Exchange assemblage after simulation 2. +Using exchange 1. Exchange assemblage after simulation 4. Mixture 1. - 4.426e-01 Solution 0 Solution after simulation 2. - 3.361e-01 Solution 1 Solution after simulation 2. - 2.213e-01 Solution 2 Solution after simulation 2. + 0.000e+00 Solution 0 Solution after simulation 4. + 1.000e+00 Solution 1 Solution after simulation 4. + 0.000e+00 Solution 2 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -2657,35 +2768,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 4.400e-02 4.400e-02 9.168e-01 -0.063 - KX 3.995e-03 3.995e-03 8.323e-02 0.000 + NaX 4.315e-02 4.315e-02 8.990e-01 -0.063 + KX 4.847e-03 4.847e-03 1.010e-01 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.302e-03 1.302e-03 - Cl 2.270e-02 2.270e-02 - K 2.296e-03 2.296e-03 - Na 2.170e-02 2.170e-02 + Br 1.468e-03 1.468e-03 + Cl 2.205e-02 2.205e-02 + K 2.719e-03 2.719e-03 + Na 2.080e-02 2.080e-02 ----------------------------Description of solution---------------------------- - pH = 7.027 Charge balance - pe = 11.834 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 22°C) = 2615 - Density (g/cm³) = 0.99889 - Volume (L) = 1.00261 - Viscosity (mPa s) = 0.96277 + pH = 7.015 Charge balance + pe = 12.225 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 22°C) = 2564 + Density (g/cm³) = 0.99893 + Volume (L) = 1.00256 + Viscosity (mPa s) = 0.96748 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.352e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.820e-09 - Temperature (°C) = 21.73 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.826e-09 + Total alkalinity (eq/kg) = -1.672e-08 + Temperature (°C) = 21.53 + Electrical balance (eq) = 1.018e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2694,45 +2804,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.065e-07 9.407e-08 -6.973 -7.027 -0.054 0.00 - OH- 9.732e-08 8.346e-08 -7.012 -7.079 -0.067 -4.11 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 -Br 1.302e-03 - Br- 1.302e-03 1.113e-03 -2.885 -2.954 -0.068 24.51 -Cl 2.270e-02 - Cl- 2.270e-02 1.950e-02 -1.644 -1.710 -0.066 18.08 - HCl 6.299e-10 6.449e-10 -9.201 -9.191 0.010 (0) + H+ 1.092e-07 9.656e-08 -6.962 -7.015 -0.054 0.00 + OH- 9.314e-08 7.998e-08 -7.031 -7.097 -0.066 -4.12 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.05 +Br 1.468e-03 + Br- 1.468e-03 1.257e-03 -2.833 -2.901 -0.068 24.50 +Cl 2.205e-02 + Cl- 2.205e-02 1.897e-02 -1.657 -1.722 -0.065 18.07 + HCl 6.302e-10 6.449e-10 -9.201 -9.191 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.859 -40.857 0.002 28.61 -K 2.296e-03 - K+ 2.296e-03 1.971e-03 -2.639 -2.705 -0.066 9.00 -Na 2.170e-02 - Na+ 2.170e-02 1.877e-02 -1.663 -1.727 -0.063 -1.48 -O(0) 3.678e-12 - O2 1.839e-12 1.849e-12 -11.735 -11.733 0.002 30.14 + H2 0.000e+00 0.000e+00 -41.617 -41.615 0.002 28.61 +K 2.719e-03 + K+ 2.719e-03 2.337e-03 -2.566 -2.631 -0.066 8.99 +Na 2.080e-02 + Na+ 2.080e-02 1.801e-02 -1.682 -1.744 -0.063 -1.50 +O(0) 1.031e-10 + O2 5.156e-11 5.184e-11 -10.288 -10.285 0.002 30.12 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(294 K, 1 atm) - H2(g) -37.76 -40.86 -3.09 H2 + H2(g) -38.52 -41.61 -3.09 H2 H2O(g) -1.59 -0.00 1.59 H2O - Halite -5.00 -3.44 1.57 NaCl - O2(g) -8.87 -11.73 -2.87 O2 - Sylvite -5.30 -4.42 0.88 KCl + Halite -5.03 -3.47 1.57 NaCl + O2(g) -7.42 -10.29 -2.87 O2 + Sylvite -5.24 -4.35 0.88 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 1.7329e+01 1.7225e-09 Using mix 2. -Using exchange 2. Exchange assemblage after simulation 2. +Using exchange 2. Exchange assemblage after simulation 4. Mixture 2. - 2.213e-01 Solution 1 Solution after simulation 2. - 5.574e-01 Solution 2 Solution after simulation 2. - 2.213e-01 Solution 3 Solution after simulation 2. + 0.000e+00 Solution 1 Solution after simulation 4. + 1.000e+00 Solution 2 Solution after simulation 4. + 0.000e+00 Solution 3 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -2741,35 +2850,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 3.589e-02 3.589e-02 7.476e-01 -0.063 - KX 1.211e-02 1.211e-02 2.524e-01 0.000 + NaX 3.173e-02 3.173e-02 6.611e-01 -0.061 + KX 1.627e-02 1.627e-02 3.389e-01 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 3.882e-03 3.882e-03 - Cl 2.012e-02 2.012e-02 - K 6.770e-03 6.770e-03 - Na 1.723e-02 1.723e-02 + Br 4.424e-03 4.424e-03 + Cl 1.815e-02 1.815e-02 + K 8.416e-03 8.416e-03 + Na 1.416e-02 1.416e-02 ----------------------------Description of solution---------------------------- - pH = 7.074 Charge balance - pe = 12.143 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 17°C) = 2468 - Density (g/cm³) = 0.99992 - Volume (L) = 1.00177 - Viscosity (mPa s) = 1.07259 + pH = 7.043 Charge balance + pe = 12.789 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 16°C) = 2304 + Density (g/cm³) = 1.00010 + Volume (L) = 1.00155 + Viscosity (mPa s) = 1.10687 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.258e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.001e-08 - Temperature (°C) = 17.33 - Pressure (atm) = 1.00 - Electrical balance (eq) = 2.002e-08 + Total alkalinity (eq/kg) = -3.923e-08 + Temperature (°C) = 16.09 + Electrical balance (eq) = 1.002e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2778,45 +2886,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.547e-08 8.439e-08 -7.020 -7.074 -0.054 0.00 - OH- 7.598e-08 6.523e-08 -7.119 -7.186 -0.066 -4.34 + H+ 1.023e-07 9.067e-08 -6.990 -7.043 -0.052 0.00 + OH- 6.356e-08 5.480e-08 -7.197 -7.261 -0.064 -4.43 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 -Br 3.882e-03 - Br- 3.882e-03 3.322e-03 -2.411 -2.479 -0.068 24.25 -Cl 2.012e-02 - Cl- 2.012e-02 1.730e-02 -1.696 -1.762 -0.065 17.90 - HCl 5.153e-10 5.275e-10 -9.288 -9.278 0.010 (0) +Br 4.424e-03 + Br- 4.424e-03 3.802e-03 -2.354 -2.420 -0.066 24.16 +Cl 1.815e-02 + Cl- 1.815e-02 1.568e-02 -1.741 -1.805 -0.064 17.84 + HCl 5.062e-10 5.175e-10 -9.296 -9.286 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.551 -41.549 0.002 28.61 -K 6.770e-03 - K+ 6.770e-03 5.817e-03 -2.169 -2.235 -0.066 8.83 -Na 1.723e-02 - Na+ 1.723e-02 1.491e-02 -1.764 -1.826 -0.063 -1.75 -O(0) 2.986e-12 - O2 1.493e-12 1.501e-12 -11.826 -11.824 0.002 29.74 + H2 0.000e+00 0.000e+00 -42.776 -42.774 0.002 28.62 +K 8.416e-03 + K+ 8.416e-03 7.261e-03 -2.075 -2.139 -0.064 8.78 +Na 1.416e-02 + Na+ 1.416e-02 1.231e-02 -1.849 -1.910 -0.061 -1.84 +O(0) 3.178e-10 + O2 1.589e-10 1.597e-10 -9.799 -9.797 0.002 29.62 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(290 K, 1 atm) + Phase SI** log IAP log K(289 K, 1 atm) - H2(g) -38.47 -41.55 -3.08 H2 - H2O(g) -1.71 -0.00 1.71 H2O - Halite -5.15 -3.59 1.56 NaCl - O2(g) -8.99 -11.82 -2.83 O2 - Sylvite -4.86 -4.00 0.86 KCl + H2(g) -39.70 -42.77 -3.08 H2 + H2O(g) -1.74 -0.00 1.74 H2O + Halite -5.28 -3.71 1.56 NaCl + O2(g) -6.97 -9.80 -2.82 O2 + Sylvite -4.80 -3.94 0.85 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 1.3281e+01 1.5645e-09 Using mix 3. -Using exchange 3. Exchange assemblage after simulation 2. +Using exchange 3. Exchange assemblage after simulation 4. Mixture 3. - 2.213e-01 Solution 2 Solution after simulation 2. - 5.574e-01 Solution 3 Solution after simulation 2. - 2.213e-01 Solution 4 Solution after simulation 2. + 0.000e+00 Solution 2 Solution after simulation 4. + 1.000e+00 Solution 3 Solution after simulation 4. + 0.000e+00 Solution 4 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -2825,35 +2932,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 2.799e-02 2.799e-02 5.830e-01 -0.062 - KX 2.001e-02 2.001e-02 4.170e-01 0.000 + KX 2.914e-02 2.914e-02 6.071e-01 0.000 + NaX 1.886e-02 1.886e-02 3.929e-01 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 6.391e-03 6.391e-03 - Cl 1.761e-02 1.761e-02 - K 1.090e-02 1.090e-02 - Na 1.310e-02 1.310e-02 + Br 7.490e-03 7.490e-03 + Cl 1.435e-02 1.435e-02 + K 1.400e-02 1.400e-02 + Na 7.840e-03 7.840e-03 ----------------------------Description of solution---------------------------- - pH = 7.109 Charge balance - pe = 12.441 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 13°C) = 2325 - Density (g/cm³) = 1.00067 - Volume (L) = 1.00119 - Viscosity (mPa s) = 1.19248 + pH = 7.059 Charge balance + pe = 13.313 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 11°C) = 2066 + Density (g/cm³) = 1.00094 + Volume (L) = 1.00090 + Viscosity (mPa s) = 1.27974 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.184e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.992e-08 - Temperature (°C) = 13.28 - Pressure (atm) = 1.00 - Electrical balance (eq) = 2.993e-08 + Total alkalinity (eq/kg) = -5.732e-08 + Temperature (°C) = 10.72 + Electrical balance (eq) = 9.993e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2862,45 +2968,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.801e-08 7.786e-08 -7.055 -7.109 -0.053 0.00 - OH- 5.852e-08 5.029e-08 -7.233 -7.299 -0.066 -4.62 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.03 -Br 6.391e-03 - Br- 6.391e-03 5.474e-03 -2.194 -2.262 -0.067 23.96 -Cl 1.761e-02 - Cl- 1.761e-02 1.516e-02 -1.754 -1.819 -0.065 17.68 - HCl 4.271e-10 4.372e-10 -9.370 -9.359 0.010 (0) + H+ 9.835e-08 8.738e-08 -7.007 -7.059 -0.051 0.00 + OH- 4.144e-08 3.584e-08 -7.383 -7.446 -0.063 -4.83 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 7.490e-03 + Br- 7.490e-03 6.458e-03 -2.126 -2.190 -0.064 23.73 +Cl 1.435e-02 + Cl- 1.435e-02 1.243e-02 -1.843 -1.906 -0.062 17.52 + HCl 4.002e-10 4.088e-10 -9.398 -9.388 0.009 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.199 -42.197 0.002 28.62 -K 1.090e-02 - K+ 1.090e-02 9.371e-03 -1.963 -2.028 -0.065 8.65 -Na 1.310e-02 - Na+ 1.310e-02 1.135e-02 -1.883 -1.945 -0.062 -2.04 -O(0) 2.368e-12 - O2 1.184e-12 1.190e-12 -11.927 -11.924 0.002 29.32 + H2 0.000e+00 0.000e+00 -43.831 -43.829 0.002 28.62 +K 1.400e-02 + K+ 1.400e-02 1.212e-02 -1.854 -1.917 -0.063 8.52 +Na 7.840e-03 + Na+ 7.840e-03 6.832e-03 -2.106 -2.165 -0.060 -2.25 +O(0) 5.419e-10 + O2 2.710e-10 2.723e-10 -9.567 -9.565 0.002 29.03 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(286 K, 1 atm) + Phase SI** log IAP log K(283 K, 1 atm) - H2(g) -39.13 -42.20 -3.07 H2 - H2O(g) -1.82 -0.00 1.82 H2O - Halite -5.32 -3.76 1.56 NaCl - O2(g) -9.13 -11.92 -2.80 O2 - Sylvite -4.69 -3.85 0.84 KCl + H2(g) -40.77 -43.83 -3.06 H2 + H2O(g) -1.89 -0.00 1.89 H2O + Halite -5.63 -4.07 1.56 NaCl + O2(g) -6.79 -9.56 -2.77 O2 + Sylvite -4.65 -3.82 0.83 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 9.7648e+00 1.4309e-09 Using mix 4. -Using exchange 4. Exchange assemblage after simulation 2. +Using exchange 4. Exchange assemblage after simulation 4. Mixture 4. - 2.213e-01 Solution 3 Solution after simulation 2. - 5.574e-01 Solution 4 Solution after simulation 2. - 2.213e-01 Solution 5 Solution after simulation 2. + 0.000e+00 Solution 3 Solution after simulation 4. + 1.000e+00 Solution 4 Solution after simulation 4. + 0.000e+00 Solution 5 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -2909,35 +3014,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 2.723e-02 2.723e-02 5.672e-01 0.000 - NaX 2.077e-02 2.077e-02 4.328e-01 -0.062 + KX 3.971e-02 3.971e-02 8.274e-01 0.000 + NaX 8.286e-03 8.286e-03 1.726e-01 -0.059 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 8.788e-03 8.788e-03 - Cl 1.521e-02 1.521e-02 - K 1.449e-02 1.449e-02 - Na 9.513e-03 9.513e-03 + Br 1.068e-02 1.068e-02 + Cl 1.093e-02 1.093e-02 + K 1.829e-02 1.829e-02 + Na 3.309e-03 3.309e-03 ----------------------------Description of solution---------------------------- - pH = 7.129 Charge balance - pe = 12.714 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 10°C) = 2194 - Density (g/cm³) = 1.00117 - Volume (L) = 1.00085 - Viscosity (mPa s) = 1.31518 + pH = 7.065 Charge balance + pe = 13.763 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 6°C) = 1889 + Density (g/cm³) = 1.00139 + Volume (L) = 1.00064 + Viscosity (mPa s) = 1.46185 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.160e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.938e-08 - Temperature (°C) = 9.76 - Pressure (atm) = 1.00 - Electrical balance (eq) = 3.939e-08 + Total alkalinity (eq/kg) = -6.914e-08 + Temperature (°C) = 6.19 + Electrical balance (eq) = 9.964e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2946,82 +3050,80 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.402e-08 7.437e-08 -7.076 -7.129 -0.053 0.00 - OH- 4.500e-08 3.870e-08 -7.347 -7.412 -0.066 -4.91 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 8.788e-03 - Br- 8.788e-03 7.532e-03 -2.056 -2.123 -0.067 23.65 -Cl 1.521e-02 - Cl- 1.521e-02 1.311e-02 -1.818 -1.883 -0.065 17.45 - HCl 3.605e-10 3.691e-10 -9.443 -9.433 0.010 (0) + H+ 9.674e-08 8.605e-08 -7.014 -7.065 -0.051 0.00 + OH- 2.791e-08 2.418e-08 -7.554 -7.617 -0.062 -5.27 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 1.068e-02 + Br- 1.068e-02 9.222e-03 -1.972 -2.035 -0.064 23.28 +Cl 1.093e-02 + Cl- 1.093e-02 9.481e-03 -1.962 -2.023 -0.062 17.16 + HCl 3.092e-10 3.159e-10 -9.510 -9.501 0.009 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.767 -42.765 0.002 28.63 -K 1.449e-02 - K+ 1.449e-02 1.247e-02 -1.839 -1.904 -0.065 8.48 -Na 9.513e-03 - Na+ 9.513e-03 8.249e-03 -2.022 -2.084 -0.062 -2.32 -O(0) 1.845e-12 - O2 9.226e-13 9.277e-13 -12.035 -12.033 0.002 28.92 + H2 0.000e+00 0.000e+00 -44.722 -44.720 0.002 28.63 +K 1.829e-02 + K+ 1.829e-02 1.586e-02 -1.738 -1.800 -0.062 8.26 +Na 3.309e-03 + Na+ 3.309e-03 2.888e-03 -2.480 -2.539 -0.059 -2.66 +O(0) 7.563e-10 + O2 3.781e-10 3.800e-10 -9.422 -9.420 0.002 28.46 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(282 K, 1 atm) + Phase SI** log IAP log K(279 K, 1 atm) - H2(g) -39.71 -42.76 -3.05 H2 - H2O(g) -1.92 -0.00 1.92 H2O - Halite -5.52 -3.97 1.56 NaCl - O2(g) -9.27 -12.03 -2.76 O2 - Sylvite -4.61 -3.79 0.82 KCl + H2(g) -41.68 -44.72 -3.04 H2 + H2O(g) -2.02 -0.00 2.02 H2O + Halite -6.12 -4.56 1.55 NaCl + O2(g) -6.69 -9.42 -2.73 O2 + Sylvite -4.62 -3.82 0.80 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 6.8770e+00 1.3238e-09 Using mix 5. -Using exchange 5. Exchange assemblage after simulation 2. +Using exchange 5. Exchange assemblage after simulation 4. Mixture 5. - 2.213e-01 Solution 4 Solution after simulation 2. - 5.574e-01 Solution 5 Solution after simulation 2. - 2.213e-01 Solution 6 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ + 0.000e+00 Solution 4 Solution after simulation 4. + 1.000e+00 Solution 5 Solution after simulation 4. + 0.000e+00 Solution 6 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 3.337e-02 3.337e-02 6.953e-01 0.000 - NaX 1.463e-02 1.463e-02 3.047e-01 -0.062 + KX 4.530e-02 4.530e-02 9.438e-01 0.000 + NaX 2.700e-03 2.700e-03 5.625e-02 -0.059 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.103e-02 1.103e-02 - Cl 1.297e-02 1.297e-02 - K 1.742e-02 1.742e-02 - Na 6.576e-03 6.576e-03 + Br 1.388e-02 1.388e-02 + Cl 8.013e-03 8.013e-03 + K 2.082e-02 2.082e-02 + Na 1.075e-03 1.075e-03 ----------------------------Description of solution---------------------------- - pH = 7.134 Charge balance - pe = 12.949 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 7°C) = 2083 - Density (g/cm³) = 1.00147 - Volume (L) = 1.00070 - Viscosity (mPa s) = 1.43191 + pH = 7.068 Charge balance + pe = 14.080 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 3°C) = 1788 + Density (g/cm³) = 1.00158 + Volume (L) = 1.00065 + Viscosity (mPa s) = 1.61216 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.189e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -4.825e-08 - Temperature (°C) = 6.88 - Pressure (atm) = 1.00 - Electrical balance (eq) = 4.826e-08 + Total alkalinity (eq/kg) = -7.547e-08 + Temperature (°C) = 3.09 + Electrical balance (eq) = 9.935e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3030,45 +3132,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.299e-08 7.349e-08 -7.081 -7.134 -0.053 0.00 - OH- 3.505e-08 3.016e-08 -7.455 -7.521 -0.065 -5.19 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.103e-02 - Br- 1.103e-02 9.464e-03 -1.957 -2.024 -0.067 23.36 -Cl 1.297e-02 - Cl- 1.297e-02 1.118e-02 -1.887 -1.952 -0.064 17.23 - HCl 3.093e-10 3.167e-10 -9.510 -9.499 0.010 (0) + H+ 9.621e-08 8.557e-08 -7.017 -7.068 -0.051 0.00 + OH- 2.097e-08 1.816e-08 -7.678 -7.741 -0.062 -5.63 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 1.388e-02 + Br- 1.388e-02 1.198e-02 -1.858 -1.921 -0.064 22.91 +Cl 8.013e-03 + Cl- 8.013e-03 6.951e-03 -2.096 -2.158 -0.062 16.87 + HCl 2.298e-10 2.348e-10 -9.639 -9.629 0.009 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.235 -43.233 0.002 28.63 -K 1.742e-02 - K+ 1.742e-02 1.501e-02 -1.759 -1.824 -0.065 8.31 -Na 6.576e-03 - Na+ 6.576e-03 5.705e-03 -2.182 -2.244 -0.062 -2.58 -O(0) 1.434e-12 - O2 7.171e-13 7.210e-13 -12.144 -12.142 0.002 28.55 + H2 0.000e+00 0.000e+00 -45.345 -45.343 0.002 28.64 +K 2.082e-02 + K+ 2.082e-02 1.804e-02 -1.682 -1.744 -0.062 8.06 +Na 1.075e-03 + Na+ 1.075e-03 9.384e-04 -2.968 -3.028 -0.059 -2.98 +O(0) 9.363e-10 + O2 4.682e-10 4.705e-10 -9.330 -9.327 0.002 28.00 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(280 K, 1 atm) + Phase SI** log IAP log K(276 K, 1 atm) - H2(g) -40.19 -43.23 -3.04 H2 - H2O(g) -2.00 -0.00 2.00 H2O - Halite -5.75 -4.20 1.55 NaCl - O2(g) -9.41 -12.14 -2.73 O2 - Sylvite -4.58 -3.78 0.80 KCl + H2(g) -42.32 -45.34 -3.03 H2 + H2O(g) -2.12 -0.00 2.11 H2O + Halite -6.74 -5.19 1.55 NaCl + O2(g) -6.63 -9.33 -2.69 O2 + Sylvite -4.68 -3.90 0.78 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 4.6334e+00 1.2424e-09 Using mix 6. -Using exchange 6. Exchange assemblage after simulation 2. +Using exchange 6. Exchange assemblage after simulation 4. Mixture 6. - 2.213e-01 Solution 5 Solution after simulation 2. - 5.574e-01 Solution 6 Solution after simulation 2. - 2.213e-01 Solution 7 Solution after simulation 2. + 0.000e+00 Solution 5 Solution after simulation 4. + 1.000e+00 Solution 6 Solution after simulation 4. + 0.000e+00 Solution 7 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -3077,35 +3178,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 3.826e-02 3.826e-02 7.970e-01 0.000 - NaX 9.745e-03 9.745e-03 2.030e-01 -0.062 + KX 4.730e-02 4.730e-02 9.854e-01 0.000 + NaX 7.029e-04 7.029e-04 1.464e-02 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.310e-02 1.310e-02 - Cl 1.090e-02 1.090e-02 - K 1.968e-02 1.968e-02 - Na 4.319e-03 4.319e-03 + Br 1.678e-02 1.678e-02 + Cl 5.626e-03 5.626e-03 + K 2.212e-02 2.212e-02 + Na 2.847e-04 2.847e-04 ----------------------------Description of solution---------------------------- - pH = 7.127 Charge balance - pe = 13.142 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 5°C) = 1993 - Density (g/cm³) = 1.00163 - Volume (L) = 1.00067 - Viscosity (mPa s) = 1.53455 + pH = 7.068 Charge balance + pe = 14.262 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1751 + Density (g/cm³) = 1.00168 + Volume (L) = 1.00073 + Viscosity (mPa s) = 1.70747 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.241e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.641e-08 - Temperature (°C) = 4.63 - Pressure (atm) = 1.00 - Electrical balance (eq) = 5.642e-08 + Total alkalinity (eq/kg) = -7.855e-08 + Temperature (°C) = 1.35 + Electrical balance (eq) = 9.910e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3114,45 +3214,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.418e-08 7.457e-08 -7.075 -7.127 -0.053 0.00 - OH- 2.803e-08 2.413e-08 -7.552 -7.617 -0.065 -5.44 + H+ 9.617e-08 8.547e-08 -7.017 -7.068 -0.051 0.00 + OH- 1.777e-08 1.538e-08 -7.750 -7.813 -0.063 -5.86 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.310e-02 - Br- 1.310e-02 1.124e-02 -1.883 -1.949 -0.066 23.11 -Cl 1.090e-02 - Cl- 1.090e-02 9.399e-03 -1.963 -2.027 -0.064 17.03 - HCl 2.676e-10 2.740e-10 -9.572 -9.562 0.010 (0) +Br 1.678e-02 + Br- 1.678e-02 1.447e-02 -1.775 -1.839 -0.064 22.68 +Cl 5.626e-03 + Cl- 5.626e-03 4.876e-03 -2.250 -2.312 -0.062 16.69 + HCl 1.626e-10 1.663e-10 -9.789 -9.779 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.596 -43.594 0.002 28.64 -K 1.968e-02 - K+ 1.968e-02 1.696e-02 -1.706 -1.771 -0.065 8.17 -Na 4.319e-03 - Na+ 4.319e-03 3.749e-03 -2.365 -2.426 -0.062 -2.80 -O(0) 1.123e-12 - O2 5.613e-13 5.644e-13 -12.251 -12.248 0.002 28.23 + H2 0.000e+00 0.000e+00 -45.702 -45.700 0.002 28.64 +K 2.212e-02 + K+ 2.212e-02 1.916e-02 -1.655 -1.718 -0.063 7.94 +Na 2.847e-04 + Na+ 2.847e-04 2.482e-04 -3.546 -3.605 -0.060 -3.18 +O(0) 1.066e-09 + O2 5.330e-10 5.358e-10 -9.273 -9.271 0.002 27.72 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(277 K, 1 atm) + Phase SI** log IAP log K(274 K, 1 atm) - H2(g) -40.56 -43.59 -3.03 H2 - H2O(g) -2.07 -0.00 2.07 H2O - Halite -6.01 -4.45 1.55 NaCl - O2(g) -9.54 -12.25 -2.71 O2 - Sylvite -4.59 -3.80 0.79 KCl + H2(g) -42.68 -45.70 -3.02 H2 + H2O(g) -2.17 -0.00 2.17 H2O + Halite -7.47 -5.92 1.55 NaCl + O2(g) -6.60 -9.27 -2.67 O2 + Sylvite -4.80 -4.03 0.77 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 2.9840e+00 1.1834e-09 Using mix 7. -Using exchange 7. Exchange assemblage after simulation 2. +Using exchange 7. Exchange assemblage after simulation 4. Mixture 7. - 2.213e-01 Solution 6 Solution after simulation 2. - 5.574e-01 Solution 7 Solution after simulation 2. - 2.213e-01 Solution 8 Solution after simulation 2. + 0.000e+00 Solution 6 Solution after simulation 4. + 1.000e+00 Solution 7 Solution after simulation 4. + 0.000e+00 Solution 8 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -3161,35 +3260,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.186e-02 4.186e-02 8.721e-01 -0.000 - NaX 6.140e-03 6.140e-03 1.279e-01 -0.061 + KX 4.784e-02 4.784e-02 9.967e-01 0.000 + NaX 1.567e-04 1.567e-04 3.264e-03 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.497e-02 1.497e-02 - Cl 9.031e-03 9.031e-03 - K 2.131e-02 2.131e-02 - Na 2.694e-03 2.694e-03 + Br 1.911e-02 1.911e-02 + Cl 3.791e-03 3.791e-03 + K 2.284e-02 2.284e-02 + Na 6.468e-05 6.468e-05 ----------------------------Description of solution---------------------------- - pH = 7.114 Charge balance - pe = 13.287 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 3°C) = 1926 - Density (g/cm³) = 1.00172 - Volume (L) = 1.00069 - Viscosity (mPa s) = 1.61774 + pH = 7.067 Charge balance + pe = 14.352 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1748 + Density (g/cm³) = 1.00175 + Volume (L) = 1.00080 + Viscosity (mPa s) = 1.75568 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.290e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.379e-08 - Temperature (°C) = 2.98 - Pressure (atm) = 1.00 - Electrical balance (eq) = 6.379e-08 + Total alkalinity (eq/kg) = -8.018e-08 + Temperature (°C) = 0.53 + Electrical balance (eq) = 9.886e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3198,45 +3296,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.679e-08 7.690e-08 -7.062 -7.114 -0.053 0.00 - OH- 2.324e-08 2.001e-08 -7.634 -7.699 -0.065 -5.64 + H+ 9.645e-08 8.566e-08 -7.016 -7.067 -0.052 0.00 + OH- 1.638e-08 1.416e-08 -7.786 -7.849 -0.063 -5.98 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.497e-02 - Br- 1.497e-02 1.285e-02 -1.825 -1.891 -0.066 22.90 -Cl 9.031e-03 - Cl- 9.031e-03 7.791e-03 -2.044 -2.108 -0.064 16.87 - HCl 2.311e-10 2.366e-10 -9.636 -9.626 0.010 (0) +Br 1.911e-02 + Br- 1.911e-02 1.646e-02 -1.719 -1.783 -0.065 22.56 +Cl 3.791e-03 + Cl- 3.791e-03 3.282e-03 -2.421 -2.484 -0.063 16.59 + HCl 1.102e-10 1.127e-10 -9.958 -9.948 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.852 -43.850 0.002 28.64 -K 2.131e-02 - K+ 2.131e-02 1.836e-02 -1.671 -1.736 -0.065 8.06 -Na 2.694e-03 - Na+ 2.694e-03 2.339e-03 -2.570 -2.631 -0.061 -2.98 -O(0) 8.835e-13 - O2 4.417e-13 4.442e-13 -12.355 -12.352 0.002 27.98 + H2 0.000e+00 0.000e+00 -45.875 -45.873 0.002 28.64 +K 2.284e-02 + K+ 2.284e-02 1.975e-02 -1.641 -1.704 -0.063 7.88 +Na 6.468e-05 + Na+ 6.468e-05 5.633e-05 -4.189 -4.249 -0.060 -3.28 +O(0) 1.146e-09 + O2 5.732e-10 5.763e-10 -9.242 -9.239 0.002 27.58 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(276 K, 1 atm) + Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -40.82 -43.85 -3.03 H2 - H2O(g) -2.12 -0.00 2.12 H2O - Halite -6.29 -4.74 1.55 NaCl - O2(g) -9.66 -12.35 -2.69 O2 - Sylvite -4.63 -3.84 0.78 KCl + H2(g) -42.86 -45.87 -3.01 H2 + H2O(g) -2.19 -0.00 2.19 H2O + Halite -8.28 -6.73 1.55 NaCl + O2(g) -6.57 -9.24 -2.66 O2 + Sylvite -4.96 -4.19 0.77 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 1.8357e+00 1.1429e-09 Using mix 8. -Using exchange 8. Exchange assemblage after simulation 2. +Using exchange 8. Exchange assemblage after simulation 4. Mixture 8. - 2.213e-01 Solution 7 Solution after simulation 2. - 5.574e-01 Solution 8 Solution after simulation 2. - 2.213e-01 Solution 9 Solution after simulation 2. + 0.000e+00 Solution 7 Solution after simulation 4. + 1.000e+00 Solution 8 Solution after simulation 4. + 0.000e+00 Solution 9 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -3245,35 +3342,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.434e-02 4.434e-02 9.237e-01 0.000 - NaX 3.660e-03 3.660e-03 7.625e-02 -0.061 + KX 4.797e-02 4.797e-02 9.994e-01 0.000 + NaX 3.110e-05 3.110e-05 6.480e-04 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.662e-02 1.662e-02 - Cl 7.375e-03 7.375e-03 - K 2.241e-02 2.241e-02 - Na 1.594e-03 1.594e-03 + Br 2.078e-02 2.078e-02 + Cl 2.497e-03 2.497e-03 + K 2.327e-02 2.327e-02 + Na 1.303e-05 1.303e-05 ----------------------------Description of solution---------------------------- - pH = 7.098 Charge balance - pe = 13.392 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 2°C) = 1879 - Density (g/cm³) = 1.00176 - Volume (L) = 1.00074 - Viscosity (mPa s) = 1.68000 + pH = 7.066 Charge balance + pe = 14.391 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1759 + Density (g/cm³) = 1.00182 + Volume (L) = 1.00084 + Viscosity (mPa s) = 1.77619 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.328e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.033e-08 - Temperature (°C) = 1.84 - Pressure (atm) = 1.00 - Electrical balance (eq) = 7.033e-08 + Total alkalinity (eq/kg) = -8.111e-08 + Temperature (°C) = 0.19 + Electrical balance (eq) = 9.860e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3282,45 +3378,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.015e-08 7.989e-08 -7.045 -7.098 -0.052 0.00 - OH- 2.002e-08 1.725e-08 -7.699 -7.763 -0.065 -5.79 + H+ 9.684e-08 8.595e-08 -7.014 -7.066 -0.052 0.00 + OH- 1.581e-08 1.365e-08 -7.801 -7.865 -0.064 -6.03 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.662e-02 - Br- 1.662e-02 1.427e-02 -1.779 -1.845 -0.066 22.75 -Cl 7.375e-03 - Cl- 7.375e-03 6.364e-03 -2.132 -2.196 -0.064 16.75 - HCl 1.975e-10 2.022e-10 -9.704 -9.694 0.010 (0) +Br 2.078e-02 + Br- 2.078e-02 1.788e-02 -1.682 -1.748 -0.065 22.51 +Cl 2.497e-03 + Cl- 2.497e-03 2.159e-03 -2.603 -2.666 -0.063 16.55 + HCl 7.290e-11 7.459e-11 -10.137 -10.127 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.023 -44.021 0.002 28.64 -K 2.241e-02 - K+ 2.241e-02 1.932e-02 -1.650 -1.714 -0.064 7.98 -Na 1.594e-03 - Na+ 1.594e-03 1.385e-03 -2.797 -2.859 -0.061 -3.11 -O(0) 7.146e-13 - O2 3.573e-13 3.593e-13 -12.447 -12.445 0.002 27.80 + H2 0.000e+00 0.000e+00 -45.948 -45.946 0.002 28.65 +K 2.327e-02 + K+ 2.327e-02 2.010e-02 -1.633 -1.697 -0.063 7.85 +Na 1.303e-05 + Na+ 1.303e-05 1.134e-05 -4.885 -4.945 -0.060 -3.32 +O(0) 1.190e-09 + O2 5.952e-10 5.984e-10 -9.225 -9.223 0.002 27.52 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(274 K, 1 atm) + Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.00 -44.02 -3.02 H2 - H2O(g) -2.15 -0.00 2.15 H2O - Halite -6.60 -5.05 1.55 NaCl - O2(g) -9.76 -12.44 -2.68 O2 - Sylvite -4.68 -3.91 0.77 KCl + H2(g) -42.93 -45.95 -3.01 H2 + H2O(g) -2.20 -0.00 2.20 H2O + Halite -9.16 -7.61 1.55 NaCl + O2(g) -6.56 -9.22 -2.66 O2 + Sylvite -5.13 -4.36 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 1.0783e+00 1.1165e-09 Using mix 9. -Using exchange 9. Exchange assemblage after simulation 2. +Using exchange 9. Exchange assemblage after simulation 4. Mixture 9. - 2.213e-01 Solution 8 Solution after simulation 2. - 5.574e-01 Solution 9 Solution after simulation 2. - 2.213e-01 Solution 10 Solution after simulation 2. + 0.000e+00 Solution 8 Solution after simulation 4. + 1.000e+00 Solution 9 Solution after simulation 4. + 0.000e+00 Solution 10 Solution after simulation 4. -----------------------------Exchange composition------------------------------ @@ -3329,33 +3424,32 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.593e-02 4.593e-02 9.570e-01 0.000 - NaX 2.066e-03 2.066e-03 4.303e-02 -0.061 + KX 4.799e-02 4.799e-02 9.999e-01 -0.000 + NaX 5.623e-06 5.623e-06 1.172e-04 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.807e-02 1.807e-02 - Cl 5.933e-03 5.933e-03 - K 2.310e-02 2.310e-02 - Na 8.958e-04 8.958e-04 + Br 2.183e-02 2.183e-02 + Cl 1.689e-03 1.689e-03 + K 2.351e-02 2.351e-02 + Na 2.379e-06 2.379e-06 ----------------------------Description of solution---------------------------- - pH = 7.081 Charge balance - pe = 13.461 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 1°C) = 1847 - Density (g/cm³) = 1.00179 - Volume (L) = 1.00079 - Viscosity (mPa s) = 1.72318 + pH = 7.064 Charge balance + pe = 14.406 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1771 + Density (g/cm³) = 1.00186 + Volume (L) = 1.00086 + Viscosity (mPa s) = 1.78379 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.352e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.602e-08 - Temperature (°C) = 1.08 - Pressure (atm) = 1.00 - Electrical balance (eq) = 7.602e-08 + Total alkalinity (eq/kg) = -8.165e-08 + Temperature (°C) = 0.06 + Electrical balance (eq) = 9.833e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110124e+02 @@ -3366,45 +3460,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.374e-08 8.308e-08 -7.028 -7.081 -0.052 0.00 - OH- 1.788e-08 1.541e-08 -7.748 -7.812 -0.065 -5.89 + H+ 9.717e-08 8.621e-08 -7.012 -7.064 -0.052 0.00 + OH- 1.557e-08 1.344e-08 -7.808 -7.872 -0.064 -6.04 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.807e-02 - Br- 1.807e-02 1.551e-02 -1.743 -1.809 -0.066 22.65 -Cl 5.933e-03 - Cl- 5.933e-03 5.121e-03 -2.227 -2.291 -0.064 16.66 - HCl 1.661e-10 1.700e-10 -9.780 -9.770 0.010 (0) +Br 2.183e-02 + Br- 2.183e-02 1.877e-02 -1.661 -1.726 -0.065 22.50 +Cl 1.689e-03 + Cl- 1.689e-03 1.459e-03 -2.772 -2.836 -0.063 16.54 + HCl 4.945e-11 5.060e-11 -10.306 -10.296 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.122 -44.120 0.002 28.64 -K 2.310e-02 - K+ 2.310e-02 1.992e-02 -1.636 -1.701 -0.064 7.92 -Na 8.958e-04 - Na+ 8.958e-04 7.780e-04 -3.048 -3.109 -0.061 -3.20 -O(0) 5.807e-13 - O2 2.903e-13 2.919e-13 -12.537 -12.535 0.002 27.67 + H2 0.000e+00 0.000e+00 -45.976 -45.974 0.002 28.65 +K 2.351e-02 + K+ 2.351e-02 2.030e-02 -1.629 -1.692 -0.064 7.84 +Na 2.379e-06 + Na+ 2.379e-06 2.069e-06 -5.624 -5.684 -0.061 -3.33 +O(0) 1.212e-09 + O2 6.059e-10 6.092e-10 -9.218 -9.215 0.002 27.50 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(274 K, 1 atm) + Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.10 -44.12 -3.02 H2 - H2O(g) -2.18 -0.00 2.18 H2O - Halite -6.95 -5.40 1.55 NaCl - O2(g) -9.86 -12.53 -2.67 O2 - Sylvite -4.76 -3.99 0.77 KCl + H2(g) -42.96 -45.97 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -10.07 -8.52 1.55 NaCl + O2(g) -6.56 -9.22 -2.66 O2 + Sylvite -5.29 -4.53 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 6.0473e-01 1.1000e-09 Using mix 10. -Using exchange 10. Exchange assemblage after simulation 2. +Using exchange 10. Exchange assemblage after simulation 4. Mixture 10. - 2.213e-01 Solution 9 Solution after simulation 2. - 5.574e-01 Solution 10 Solution after simulation 2. - 2.213e-01 Solution 11 Solution after simulation 2. + 0.000e+00 Solution 9 Solution after simulation 4. + 1.000e+00 Solution 10 Solution after simulation 4. + 0.000e+00 Solution 11 24 mM KBr, initial temp 0C -----------------------------Exchange composition------------------------------ @@ -3413,33 +3506,32 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.690e-02 4.690e-02 9.770e-01 0.000 - NaX 1.105e-03 1.105e-03 2.302e-02 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 1.066e-06 1.066e-06 2.220e-05 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.930e-02 1.930e-02 - Cl 4.701e-03 4.701e-03 - K 2.352e-02 2.352e-02 - Na 4.779e-04 4.779e-04 + Br 2.233e-02 2.233e-02 + Cl 1.304e-03 1.304e-03 + K 2.363e-02 2.363e-02 + Na 4.529e-07 4.529e-07 ----------------------------Description of solution---------------------------- - pH = 7.065 Charge balance - pe = 13.504 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 1°C) = 1827 - Density (g/cm³) = 1.00182 - Volume (L) = 1.00082 - Viscosity (mPa s) = 1.75106 + pH = 7.064 Charge balance + pe = 14.412 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1777 + Density (g/cm³) = 1.00189 + Volume (L) = 1.00087 + Viscosity (mPa s) = 1.78613 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 + Ionic strength (mol/kgw) = 2.363e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -8.088e-08 - Temperature (°C) = 0.60 - Pressure (atm) = 1.00 - Electrical balance (eq) = 8.089e-08 + Total alkalinity (eq/kg) = -8.190e-08 + Temperature (°C) = 0.02 + Electrical balance (eq) = 9.887e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110124e+02 @@ -3450,82 +3542,107 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.721e-08 8.616e-08 -7.012 -7.065 -0.052 0.00 - OH- 1.646e-08 1.418e-08 -7.784 -7.848 -0.065 -5.96 + H+ 9.735e-08 8.636e-08 -7.012 -7.064 -0.052 0.00 + OH- 1.549e-08 1.336e-08 -7.810 -7.874 -0.064 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.930e-02 - Br- 1.930e-02 1.657e-02 -1.714 -1.781 -0.066 22.58 -Cl 4.701e-03 - Cl- 4.701e-03 4.058e-03 -2.328 -2.392 -0.064 16.61 - HCl 1.369e-10 1.401e-10 -9.864 -9.853 0.010 (0) +Br 2.233e-02 + Br- 2.233e-02 1.919e-02 -1.651 -1.717 -0.066 22.49 +Cl 1.304e-03 + Cl- 1.304e-03 1.127e-03 -2.885 -2.948 -0.063 16.54 + HCl 3.824e-11 3.913e-11 -10.418 -10.407 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.176 -44.173 0.002 28.64 -K 2.352e-02 - K+ 2.352e-02 2.028e-02 -1.629 -1.693 -0.064 7.88 -Na 4.779e-04 - Na+ 4.779e-04 4.151e-04 -3.321 -3.382 -0.061 -3.26 -O(0) 4.898e-13 - O2 2.449e-13 2.462e-13 -12.611 -12.609 0.002 27.59 + H2 0.000e+00 0.000e+00 -45.985 -45.983 0.002 28.65 +K 2.363e-02 + K+ 2.363e-02 2.040e-02 -1.627 -1.690 -0.064 7.84 +Na 4.529e-07 + Na+ 4.529e-07 3.938e-07 -6.344 -6.405 -0.061 -3.34 +O(0) 1.221e-09 + O2 6.103e-10 6.136e-10 -9.214 -9.212 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.16 -44.17 -3.01 H2 - H2O(g) -2.19 -0.00 2.19 H2O - Halite -7.32 -5.77 1.55 NaCl - O2(g) -9.94 -12.61 -2.67 O2 - Sylvite -4.85 -4.08 0.77 KCl + H2(g) -42.97 -45.98 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -10.90 -9.35 1.55 NaCl + O2(g) -6.55 -9.21 -2.66 O2 + Sylvite -5.40 -4.64 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 3.2377e-01 1.0903e-09 -Using mix 11. -Using exchange 11. Exchange assemblage after simulation 2. +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ -Mixture 11. + copy cell 31 1-30 + USER_GRAPH 1 + -connect_simulations false + END +------------------ +End of simulation. +------------------ - 2.213e-01 Solution 10 Solution after simulation 2. - 5.574e-01 Solution 11 Solution after simulation 2. - 2.213e-01 Solution 12 Solution after simulation 2. +------------------------------------ +Reading input data for simulation 6. +------------------------------------ ------------------------------Exchange composition------------------------------ + TRANSPORT + shifts 1 + multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na + implicit true 3 -12 # max_mixf = 3, min_dif_LM = -12 + USER_GRAPH 1 Example 12b +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +------------------------------------ +Column data retained from former run +------------------------------------ -X 4.800e-02 mol + -headings MultiD&Visc&Implicit:Na Cl TC + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red + 30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green + 40 PLOT_XY x, TC, symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue + END +------------------------------------ +Beginning of transport calculations. +------------------------------------ - Equiv- Equivalent Log - Species Moles alents Fraction Gamma +------------------------------- +Equilibrating initial solutions +------------------------------- - KX 4.744e-02 4.744e-02 9.883e-01 0.000 - NaX 5.610e-04 5.610e-04 1.169e-02 -0.061 +Using solution 0. Solution after simulation 4. -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.033e-02 2.033e-02 - Cl 3.668e-03 3.668e-03 - K 2.376e-02 2.376e-02 - Na 2.423e-04 2.423e-04 + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- - pH = 7.051 Charge balance - pe = 13.530 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1816 - Density (g/cm³) = 1.00184 - Volume (L) = 1.00084 - Viscosity (mPa s) = 1.76793 + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -8.497e-08 - Temperature (°C) = 0.32 - Pressure (atm) = 1.00 - Electrical balance (eq) = 8.497e-08 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3534,45 +3651,33 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.004e-07 8.896e-08 -6.998 -7.051 -0.052 0.00 - OH- 1.551e-08 1.336e-08 -7.809 -7.874 -0.065 -6.00 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.033e-02 - Br- 2.033e-02 1.746e-02 -1.692 -1.758 -0.066 22.54 -Cl 3.668e-03 - Cl- 3.668e-03 3.166e-03 -2.436 -2.500 -0.064 16.57 - HCl 1.105e-10 1.131e-10 -9.957 -9.947 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.198 -44.196 0.002 28.64 -K 2.376e-02 - K+ 2.376e-02 2.049e-02 -1.624 -1.689 -0.064 7.86 -Na 2.423e-04 - Na+ 2.423e-04 2.104e-04 -3.616 -3.677 -0.061 -3.30 -O(0) 4.239e-13 - O2 2.120e-13 2.131e-13 -12.674 -12.671 0.002 27.54 + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(297 K, 1 atm) - H2(g) -41.18 -44.20 -3.01 H2 - H2O(g) -2.20 -0.00 2.20 H2O - Halite -7.72 -6.18 1.55 NaCl - O2(g) -10.01 -12.67 -2.66 O2 - Sylvite -4.95 -4.19 0.77 KCl + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 1.6551e-01 1.0848e-09 -Using mix 12. -Using exchange 12. Exchange assemblage after simulation 2. - -Mixture 12. - - 2.213e-01 Solution 11 Solution after simulation 2. - 5.574e-01 Solution 12 Solution after simulation 2. - 2.213e-01 Solution 13 Solution after simulation 2. +Using solution 1. 24 mM KBr, initial temp 0C +Using exchange 1. -----------------------------Exchange composition------------------------------ @@ -3581,35 +3686,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.773e-02 4.773e-02 9.944e-01 0.000 - NaX 2.705e-04 2.705e-04 5.636e-03 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.118e-02 2.118e-02 - Cl 2.817e-03 2.817e-03 - K 2.388e-02 2.388e-02 - Na 1.167e-04 1.167e-04 + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- - pH = 7.039 Charge balance - pe = 13.544 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1809 - Density (g/cm³) = 1.00187 - Volume (L) = 1.00086 - Viscosity (mPa s) = 1.77752 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -8.833e-08 - Temperature (°C) = 0.17 - Pressure (atm) = 1.00 - Electrical balance (eq) = 8.833e-08 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3618,45 +3719,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.031e-07 9.139e-08 -6.987 -7.039 -0.052 0.00 - OH- 1.486e-08 1.280e-08 -7.828 -7.893 -0.065 -6.03 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.118e-02 - Br- 2.118e-02 1.819e-02 -1.674 -1.740 -0.066 22.51 -Cl 2.817e-03 - Cl- 2.817e-03 2.431e-03 -2.550 -2.614 -0.064 16.55 - HCl 8.723e-11 8.930e-11 -10.059 -10.049 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.202 -44.200 0.002 28.65 -K 2.388e-02 - K+ 2.388e-02 2.060e-02 -1.622 -1.686 -0.064 7.85 -Na 1.167e-04 - Na+ 1.167e-04 1.014e-04 -3.933 -3.994 -0.061 -3.32 -O(0) 3.758e-13 - O2 1.879e-13 1.889e-13 -12.726 -12.724 0.002 27.52 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.19 -44.20 -3.01 H2 - H2O(g) -2.21 -0.00 2.20 H2O - Halite -8.16 -6.61 1.55 NaCl - O2(g) -10.06 -12.72 -2.66 O2 - Sylvite -5.07 -4.30 0.76 KCl + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 8.0802e-02 1.0819e-09 -Using mix 13. -Using exchange 13. Exchange assemblage after simulation 2. - -Mixture 13. - - 2.213e-01 Solution 12 Solution after simulation 2. - 5.574e-01 Solution 13 Solution after simulation 2. - 2.213e-01 Solution 14 Solution after simulation 2. +Using solution 2. 24 mM KBr, initial temp 0C +Using exchange 2. -----------------------------Exchange composition------------------------------ @@ -3665,35 +3752,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.788e-02 4.788e-02 9.974e-01 0.000 - NaX 1.241e-04 1.241e-04 2.585e-03 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.187e-02 2.187e-02 - Cl 2.129e-03 2.129e-03 - K 2.395e-02 2.395e-02 - Na 5.352e-05 5.352e-05 + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- - pH = 7.030 Charge balance - pe = 13.541 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1806 - Density (g/cm³) = 1.00189 - Volume (L) = 1.00087 - Viscosity (mPa s) = 1.78267 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.104e-08 - Temperature (°C) = 0.08 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.104e-08 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 (26 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3702,45 +3785,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.054e-07 9.342e-08 -6.977 -7.030 -0.052 0.00 - OH- 1.442e-08 1.242e-08 -7.841 -7.906 -0.065 -6.04 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.187e-02 - Br- 2.187e-02 1.878e-02 -1.660 -1.726 -0.066 22.50 -Cl 2.129e-03 - Cl- 2.129e-03 1.838e-03 -2.672 -2.736 -0.064 16.54 - HCl 6.743e-11 6.903e-11 -10.171 -10.161 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.176 -44.173 0.002 28.65 -K 2.395e-02 - K+ 2.395e-02 2.065e-02 -1.621 -1.685 -0.064 7.84 -Na 5.352e-05 - Na+ 5.352e-05 4.649e-05 -4.272 -4.333 -0.061 -3.33 -O(0) 3.084e-13 - O2 1.542e-13 1.551e-13 -12.812 -12.809 0.002 27.50 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.16 -44.17 -3.01 H2 + H2(g) -39.94 -42.95 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -8.62 -7.07 1.55 NaCl - O2(g) -10.15 -12.81 -2.66 O2 - Sylvite -5.19 -4.42 0.76 KCl + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 3.7685e-02 1.0804e-09 -Using mix 14. -Using exchange 14. Exchange assemblage after simulation 2. - -Mixture 14. - - 2.213e-01 Solution 13 Solution after simulation 2. - 5.574e-01 Solution 14 Solution after simulation 2. - 2.213e-01 Solution 15 Solution after simulation 2. +Using solution 3. 24 mM KBr, initial temp 0C +Using exchange 3. -----------------------------Exchange composition------------------------------ @@ -3749,35 +3818,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.795e-02 4.795e-02 9.989e-01 0.000 - NaX 5.415e-05 5.415e-05 1.128e-03 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.242e-02 2.242e-02 - Cl 1.583e-03 1.583e-03 - K 2.398e-02 2.398e-02 - Na 2.335e-05 2.335e-05 + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- - pH = 7.022 Charge balance - pe = 13.534 Adjusted to redox equilibrium + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium Specific Conductance (µS/cm, 0°C) = 1805 - Density (g/cm³) = 1.00191 - Volume (L) = 1.00088 - Viscosity (mPa s) = 1.78529 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.320e-08 - Temperature (°C) = 0.04 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.320e-08 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 (39 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -3786,213 +3851,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.073e-07 9.507e-08 -6.970 -7.022 -0.052 0.00 - OH- 1.411e-08 1.215e-08 -7.851 -7.915 -0.065 -6.04 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.242e-02 - Br- 2.242e-02 1.925e-02 -1.649 -1.715 -0.066 22.49 -Cl 1.583e-03 - Cl- 1.583e-03 1.366e-03 -2.801 -2.864 -0.064 16.54 - HCl 5.104e-11 5.225e-11 -10.292 -10.282 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.147 -44.145 0.002 28.65 -K 2.398e-02 - K+ 2.398e-02 2.068e-02 -1.620 -1.685 -0.064 7.84 -Na 2.335e-05 - Na+ 2.335e-05 2.029e-05 -4.632 -4.693 -0.061 -3.33 -O(0) 2.600e-13 - O2 1.300e-13 1.307e-13 -12.886 -12.884 0.002 27.49 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.13 -44.14 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -9.11 -7.56 1.55 NaCl - O2(g) -10.22 -12.88 -2.66 O2 - Sylvite -5.31 -4.55 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 1.6798e-02 1.0797e-09 -Using mix 15. -Using exchange 15. Exchange assemblage after simulation 2. - -Mixture 15. - - 2.213e-01 Solution 14 Solution after simulation 2. - 5.574e-01 Solution 15 Solution after simulation 2. - 2.213e-01 Solution 16 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.798e-02 4.798e-02 9.995e-01 0.000 - NaX 2.251e-05 2.251e-05 4.690e-04 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.284e-02 2.284e-02 - Cl 1.158e-03 1.158e-03 - K 2.399e-02 2.399e-02 - Na 9.707e-06 9.707e-06 - -----------------------------Description of solution---------------------------- - - pH = 7.016 Charge balance - pe = 13.532 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00192 - Volume (L) = 1.00088 - Viscosity (mPa s) = 1.78655 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.488e-08 - Temperature (°C) = 0.02 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.488e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.087e-07 9.638e-08 -6.964 -7.016 -0.052 0.00 - OH- 1.389e-08 1.197e-08 -7.857 -7.922 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.284e-02 - Br- 2.284e-02 1.962e-02 -1.641 -1.707 -0.066 22.49 -Cl 1.158e-03 - Cl- 1.158e-03 9.995e-04 -2.936 -3.000 -0.064 16.54 - HCl 3.785e-11 3.875e-11 -10.422 -10.412 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.131 -44.129 0.002 28.65 -K 2.399e-02 - K+ 2.399e-02 2.069e-02 -1.620 -1.684 -0.064 7.84 -Na 9.707e-06 - Na+ 9.707e-06 8.433e-06 -5.013 -5.074 -0.061 -3.34 -O(0) 2.376e-13 - O2 1.188e-13 1.195e-13 -12.925 -12.923 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -41.12 -44.13 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -9.62 -8.07 1.55 NaCl - O2(g) -10.26 -12.92 -2.66 O2 - Sylvite -5.45 -4.68 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 7.1587e-03 1.0793e-09 -Using mix 16. -Using exchange 16. Exchange assemblage after simulation 2. - -Mixture 16. - - 2.213e-01 Solution 15 Solution after simulation 2. - 5.574e-01 Solution 16 Solution after simulation 2. - 2.213e-01 Solution 17 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.799e-02 4.799e-02 9.998e-01 0.000 - NaX 8.920e-06 8.920e-06 1.858e-04 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.317e-02 2.317e-02 - Cl 8.331e-04 8.331e-04 - K 2.400e-02 2.400e-02 - Na 3.846e-06 3.846e-06 - -----------------------------Description of solution---------------------------- - - pH = 7.012 Charge balance - pe = 13.517 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00193 - Volume (L) = 1.00088 - Viscosity (mPa s) = 1.78712 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.616e-08 - Temperature (°C) = 0.01 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.616e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.099e-07 9.739e-08 -6.959 -7.012 -0.052 0.00 - OH- 1.373e-08 1.183e-08 -7.862 -7.927 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.317e-02 - Br- 2.317e-02 1.990e-02 -1.635 -1.701 -0.066 22.49 -Cl 8.331e-04 - Cl- 8.331e-04 7.191e-04 -3.079 -3.143 -0.064 16.53 - HCl 2.752e-11 2.818e-11 -10.560 -10.550 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.091 -44.088 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.069e-02 -1.620 -1.684 -0.064 7.84 -Na 3.846e-06 - Na+ 3.846e-06 3.341e-06 -5.415 -5.476 -0.061 -3.34 -O(0) 1.952e-13 - O2 9.760e-14 9.814e-14 -13.011 -13.008 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -41.08 -44.09 -3.01 H2 + H2(g) -39.94 -42.95 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -10.17 -8.62 1.55 NaCl - O2(g) -10.35 -13.01 -2.66 O2 - Sylvite -5.59 -4.83 0.76 KCl + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 2.9184e-03 1.0792e-09 -Using mix 17. -Using exchange 17. Exchange assemblage after simulation 2. - -Mixture 17. - - 2.213e-01 Solution 16 Solution after simulation 2. - 5.574e-01 Solution 17 Solution after simulation 2. - 2.213e-01 Solution 18 Solution after simulation 2. +Using solution 4. 24 mM KBr, initial temp 0C +Using exchange 4. -----------------------------Exchange composition------------------------------ @@ -4001,35 +3884,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 9.999e-01 0.000 - NaX 3.371e-06 3.371e-06 7.023e-05 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.341e-02 2.341e-02 - Cl 5.894e-04 5.894e-04 + Br 2.400e-02 2.400e-02 K 2.400e-02 2.400e-02 - Na 1.454e-06 1.454e-06 ----------------------------Description of solution---------------------------- - pH = 7.008 Charge balance - pe = 13.506 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00194 - Volume (L) = 1.00088 - Viscosity (mPa s) = 1.78736 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.712e-08 + Total alkalinity (eq/kg) = -9.945e-08 Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.712e-08 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 (52 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -4038,45 +3917,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.107e-07 9.815e-08 -6.956 -7.008 -0.052 0.00 - OH- 1.362e-08 1.173e-08 -7.866 -7.931 -0.065 -6.05 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.341e-02 - Br- 2.341e-02 2.011e-02 -1.631 -1.697 -0.066 22.49 -Cl 5.894e-04 - Cl- 5.894e-04 5.088e-04 -3.230 -3.293 -0.064 16.53 - HCl 1.962e-11 2.009e-11 -10.707 -10.697 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.063 -44.061 0.002 28.65 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 1.454e-06 - Na+ 1.454e-06 1.263e-06 -5.838 -5.899 -0.061 -3.34 -O(0) 1.716e-13 - O2 8.580e-14 8.627e-14 -13.067 -13.064 0.002 27.49 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.05 -44.06 -3.01 H2 + H2(g) -39.94 -42.95 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -10.74 -9.19 1.55 NaCl - O2(g) -10.41 -13.06 -2.66 O2 - Sylvite -5.74 -4.98 0.76 KCl + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 1.1387e-03 1.0791e-09 -Using mix 18. -Using exchange 18. Exchange assemblage after simulation 2. - -Mixture 18. - - 2.213e-01 Solution 17 Solution after simulation 2. - 5.574e-01 Solution 18 Solution after simulation 2. - 2.213e-01 Solution 19 Solution after simulation 2. +Using solution 5. 24 mM KBr, initial temp 0C +Using exchange 5. -----------------------------Exchange composition------------------------------ @@ -4085,35 +3950,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 1.216e-06 1.216e-06 2.534e-05 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.359e-02 2.359e-02 - Cl 4.100e-04 4.100e-04 + Br 2.400e-02 2.400e-02 K 2.400e-02 2.400e-02 - Na 5.244e-07 5.244e-07 ----------------------------Description of solution---------------------------- - pH = 7.006 Charge balance - pe = 13.488 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00195 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78746 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.783e-08 + Total alkalinity (eq/kg) = -9.945e-08 Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.783e-08 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 (65 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -4122,45 +3983,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.114e-07 9.871e-08 -6.953 -7.006 -0.052 0.00 - OH- 1.354e-08 1.166e-08 -7.868 -7.933 -0.065 -6.05 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.359e-02 - Br- 2.359e-02 2.026e-02 -1.627 -1.693 -0.066 22.49 -Cl 4.100e-04 - Cl- 4.100e-04 3.539e-04 -3.387 -3.451 -0.064 16.53 - HCl 1.373e-11 1.405e-11 -10.862 -10.852 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.022 -44.020 0.002 28.65 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 5.244e-07 - Na+ 5.244e-07 4.555e-07 -6.280 -6.341 -0.061 -3.34 -O(0) 1.415e-13 - O2 7.077e-14 7.116e-14 -13.150 -13.148 0.002 27.49 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -41.01 -44.02 -3.01 H2 + H2(g) -39.94 -42.95 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -11.34 -9.79 1.55 NaCl - O2(g) -10.49 -13.15 -2.66 O2 - Sylvite -5.90 -5.14 0.76 KCl + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 4.2546e-04 1.0791e-09 -Using mix 19. -Using exchange 19. Exchange assemblage after simulation 2. - -Mixture 19. - - 2.213e-01 Solution 18 Solution after simulation 2. - 5.574e-01 Solution 19 Solution after simulation 2. - 2.213e-01 Solution 20 Solution after simulation 2. +Using solution 6. 24 mM KBr, initial temp 0C +Using exchange 6. -----------------------------Exchange composition------------------------------ @@ -4169,35 +4016,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 4.191e-07 4.191e-07 8.731e-06 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.372e-02 2.372e-02 - Cl 2.804e-04 2.804e-04 + Br 2.400e-02 2.400e-02 K 2.400e-02 2.400e-02 - Na 1.807e-07 1.807e-07 ----------------------------Description of solution---------------------------- - pH = 7.004 Charge balance - pe = 13.473 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00196 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78749 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.834e-08 + Total alkalinity (eq/kg) = -9.945e-08 Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.834e-08 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 (78 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -4206,45 +4049,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.118e-07 9.912e-08 -6.952 -7.004 -0.052 0.00 - OH- 1.348e-08 1.162e-08 -7.870 -7.935 -0.065 -6.05 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.372e-02 - Br- 2.372e-02 2.037e-02 -1.625 -1.691 -0.066 22.49 -Cl 2.804e-04 - Cl- 2.804e-04 2.420e-04 -3.552 -3.616 -0.064 16.53 - HCl 9.426e-12 9.650e-12 -11.026 -11.015 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.987 -43.985 0.002 28.65 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 1.807e-07 - Na+ 1.807e-07 1.570e-07 -6.743 -6.804 -0.061 -3.34 -O(0) 1.206e-13 - O2 6.030e-14 6.064e-14 -13.220 -13.217 0.002 27.49 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -40.97 -43.98 -3.01 H2 + H2(g) -39.94 -42.95 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -11.97 -10.42 1.55 NaCl - O2(g) -10.56 -13.22 -2.66 O2 - Sylvite -6.06 -5.30 0.76 KCl + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 1.5231e-04 1.0791e-09 -Using mix 20. -Using exchange 20. Exchange assemblage after simulation 2. - -Mixture 20. - - 2.213e-01 Solution 19 Solution after simulation 2. - 5.574e-01 Solution 20 Solution after simulation 2. - 2.213e-01 Solution 21 Solution after simulation 2. +Using solution 7. 24 mM KBr, initial temp 0C +Using exchange 7. -----------------------------Exchange composition------------------------------ @@ -4253,35 +4082,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 1.381e-07 1.381e-07 2.876e-06 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.381e-02 2.381e-02 - Cl 1.884e-04 1.884e-04 + Br 2.400e-02 2.400e-02 K 2.400e-02 2.400e-02 - Na 5.953e-08 5.953e-08 ----------------------------Description of solution---------------------------- - pH = 7.003 Charge balance - pe = 13.444 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00196 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.870e-08 + Total alkalinity (eq/kg) = -9.945e-08 Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.870e-08 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 (91 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -4290,45 +4115,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.121e-07 9.941e-08 -6.950 -7.003 -0.052 0.00 - OH- 1.344e-08 1.158e-08 -7.872 -7.936 -0.065 -6.05 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.381e-02 - Br- 2.381e-02 2.045e-02 -1.623 -1.689 -0.066 22.49 -Cl 1.884e-04 - Cl- 1.884e-04 1.626e-04 -3.725 -3.789 -0.064 16.53 - HCl 6.354e-12 6.505e-12 -11.197 -11.187 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.928 -43.925 0.002 28.65 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 5.953e-08 - Na+ 5.953e-08 5.172e-08 -7.225 -7.286 -0.061 -3.34 -O(0) 9.158e-14 - O2 4.579e-14 4.604e-14 -13.339 -13.337 0.002 27.49 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -40.91 -43.93 -3.01 H2 + H2(g) -39.94 -42.95 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -12.62 -11.08 1.55 NaCl - O2(g) -10.68 -13.34 -2.66 O2 - Sylvite -6.24 -5.47 0.76 KCl + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. - 5.2272e-05 1.0791e-09 -Using mix 21. -Using exchange 21. Exchange assemblage after simulation 2. - -Mixture 21. - - 2.213e-01 Solution 20 Solution after simulation 2. - 5.574e-01 Solution 21 Solution after simulation 2. - 2.213e-01 Solution 22 Solution after simulation 2. +Using solution 8. 24 mM KBr, initial temp 0C +Using exchange 8. -----------------------------Exchange composition------------------------------ @@ -4337,35 +4148,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 4.351e-08 4.351e-08 9.065e-07 -0.061 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.388e-02 2.388e-02 - Cl 1.245e-04 1.245e-04 + Br 2.400e-02 2.400e-02 K 2.400e-02 2.400e-02 - Na 1.876e-08 1.876e-08 ----------------------------Description of solution---------------------------- - pH = 7.002 Charge balance - pe = 13.436 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00196 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.896e-08 + Total alkalinity (eq/kg) = -9.945e-08 Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.896e-08 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 13 (104 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -4374,4358 +4181,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.124e-07 9.961e-08 -6.949 -7.002 -0.052 0.00 - OH- 1.341e-08 1.156e-08 -7.872 -7.937 -0.065 -6.05 + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.388e-02 - Br- 2.388e-02 2.051e-02 -1.622 -1.688 -0.066 22.49 -Cl 1.245e-04 - Cl- 1.245e-04 1.074e-04 -3.905 -3.969 -0.064 16.53 - HCl 4.205e-12 4.305e-12 -11.376 -11.366 0.010 (0) +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.909 -43.907 0.002 28.65 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 K 2.400e-02 K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 1.876e-08 - Na+ 1.876e-08 1.630e-08 -7.727 -7.788 -0.061 -3.34 -O(0) 8.413e-14 - O2 4.206e-14 4.230e-14 -13.376 -13.374 0.002 27.49 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.90 -43.91 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -13.30 -11.76 1.55 NaCl - O2(g) -10.72 -13.37 -2.66 O2 - Sylvite -6.42 -5.65 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 1.7207e-05 1.0791e-09 -Using mix 22. -Using exchange 22. Exchange assemblage after simulation 2. - -Mixture 22. - - 2.213e-01 Solution 21 Solution after simulation 2. - 5.574e-01 Solution 22 Solution after simulation 2. - 2.213e-01 Solution 23 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - NaX 1.313e-08 1.313e-08 2.735e-07 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.392e-02 2.392e-02 - Cl 8.078e-05 8.078e-05 - K 2.400e-02 2.400e-02 - Na 5.660e-09 5.660e-09 - -----------------------------Description of solution---------------------------- - - pH = 7.001 Charge balance - pe = 13.429 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00196 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.913e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.913e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.125e-07 9.975e-08 -6.949 -7.001 -0.052 0.00 - OH- 1.340e-08 1.154e-08 -7.873 -7.938 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.392e-02 - Br- 2.392e-02 2.054e-02 -1.621 -1.687 -0.066 22.49 -Cl 8.078e-05 - Cl- 8.078e-05 6.973e-05 -4.093 -4.157 -0.064 16.53 - HCl 2.733e-12 2.798e-12 -11.563 -11.553 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.895 -43.892 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 5.660e-09 - Na+ 5.660e-09 4.917e-09 -8.247 -8.308 -0.061 -3.34 -O(0) 7.871e-14 - O2 3.935e-14 3.957e-14 -13.405 -13.403 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.88 -43.89 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -14.01 -12.46 1.55 NaCl - O2(g) -10.74 -13.40 -2.66 O2 - Sylvite -6.60 -5.84 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 5.4361e-06 1.0791e-09 -Using mix 23. -Using exchange 23. Exchange assemblage after simulation 2. - -Mixture 23. - - 2.213e-01 Solution 22 Solution after simulation 2. - 5.574e-01 Solution 23 Solution after simulation 2. - 2.213e-01 Solution 24 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 3.794e-09 3.794e-09 7.904e-08 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.395e-02 2.395e-02 - Cl 5.151e-05 5.151e-05 - K 2.400e-02 2.400e-02 - Na 1.636e-09 1.636e-09 - -----------------------------Description of solution---------------------------- - - pH = 7.001 Charge balance - pe = 13.405 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00196 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.925e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.925e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.126e-07 9.984e-08 -6.948 -7.001 -0.052 0.00 - OH- 1.338e-08 1.153e-08 -7.873 -7.938 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.395e-02 - Br- 2.395e-02 2.057e-02 -1.621 -1.687 -0.066 22.49 -Cl 5.151e-05 - Cl- 5.151e-05 4.446e-05 -4.288 -4.352 -0.064 16.53 - HCl 1.744e-12 1.786e-12 -11.758 -11.748 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.846 -43.844 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 1.636e-09 - Na+ 1.636e-09 1.421e-09 -8.786 -8.847 -0.061 -3.34 -O(0) 6.298e-14 - O2 3.149e-14 3.167e-14 -13.502 -13.499 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.83 -43.84 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -14.75 -13.20 1.55 NaCl - O2(g) -10.84 -13.50 -2.66 O2 - Sylvite -6.80 -6.04 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 1.6491e-06 1.0791e-09 -Using mix 24. -Using exchange 24. Exchange assemblage after simulation 2. - -Mixture 24. - - 2.213e-01 Solution 23 Solution after simulation 2. - 5.574e-01 Solution 24 Solution after simulation 2. - 2.213e-01 Solution 25 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - NaX 1.051e-09 1.051e-09 2.190e-08 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.397e-02 2.397e-02 - Cl 3.228e-05 3.228e-05 - K 2.400e-02 2.400e-02 - Na 4.532e-10 4.532e-10 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.416 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.932e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.932e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.127e-07 9.990e-08 -6.948 -7.000 -0.052 0.00 - OH- 1.337e-08 1.152e-08 -7.874 -7.938 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.397e-02 - Br- 2.397e-02 2.059e-02 -1.620 -1.686 -0.066 22.49 -Cl 3.228e-05 - Cl- 3.228e-05 2.786e-05 -4.491 -4.555 -0.064 16.53 - HCl 1.094e-12 1.120e-12 -11.961 -11.951 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.866 -43.864 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 4.532e-10 - Na+ 4.532e-10 3.937e-10 -9.344 -9.405 -0.061 -3.34 -O(0) 6.910e-14 - O2 3.455e-14 3.474e-14 -13.462 -13.459 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.85 -43.86 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -15.51 -13.96 1.55 NaCl - O2(g) -10.80 -13.46 -2.66 O2 - Sylvite -7.00 -6.24 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 4.8063e-07 1.0791e-09 -Using mix 25. -Using exchange 25. Exchange assemblage after simulation 2. - -Mixture 25. - - 2.213e-01 Solution 24 Solution after simulation 2. - 5.574e-01 Solution 25 Solution after simulation 2. - 2.213e-01 Solution 26 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 2.793e-10 2.793e-10 5.819e-09 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.398e-02 2.398e-02 - Cl 1.988e-05 1.988e-05 - K 2.400e-02 2.400e-02 - Na 1.204e-10 1.204e-10 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.376 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.937e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.937e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.127e-07 9.994e-08 -6.948 -7.000 -0.052 0.00 - OH- 1.337e-08 1.152e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.398e-02 - Br- 2.398e-02 2.060e-02 -1.620 -1.686 -0.066 22.49 -Cl 1.988e-05 - Cl- 1.988e-05 1.716e-05 -4.702 -4.766 -0.064 16.53 - HCl 6.739e-13 6.899e-13 -12.171 -12.161 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.788 -43.785 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 1.204e-10 - Na+ 1.204e-10 1.046e-10 -9.919 -9.980 -0.061 -3.34 -O(0) 4.806e-14 - O2 2.403e-14 2.416e-14 -13.619 -13.617 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.77 -43.79 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -16.29 -14.75 1.55 NaCl - O2(g) -10.96 -13.62 -2.66 O2 - Sylvite -7.21 -6.45 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 1.3465e-07 1.0791e-09 -Using mix 26. -Using exchange 26. Exchange assemblage after simulation 2. - -Mixture 26. - - 2.213e-01 Solution 25 Solution after simulation 2. - 5.574e-01 Solution 26 Solution after simulation 2. - 2.213e-01 Solution 27 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 7.125e-11 7.125e-11 1.484e-09 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.399e-02 2.399e-02 - Cl 1.205e-05 1.205e-05 - K 2.400e-02 2.400e-02 - Na 3.072e-11 3.072e-11 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.376 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.940e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.940e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 9.996e-08 -6.948 -7.000 -0.052 0.00 - OH- 1.337e-08 1.152e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.399e-02 - Br- 2.399e-02 2.060e-02 -1.620 -1.686 -0.066 22.49 -Cl 1.205e-05 - Cl- 1.205e-05 1.040e-05 -4.919 -4.983 -0.064 16.53 - HCl 4.086e-13 4.183e-13 -12.389 -12.378 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.787 -43.785 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 3.072e-11 - Na+ 3.072e-11 2.669e-11 -10.513 -10.574 -0.061 -3.34 -O(0) 4.792e-14 - O2 2.396e-14 2.409e-14 -13.620 -13.618 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.77 -43.78 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -17.10 -15.56 1.55 NaCl - O2(g) -10.96 -13.62 -2.66 O2 - Sylvite -7.43 -6.67 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 3.6283e-08 1.0791e-09 -Using mix 27. -Using exchange 27. Exchange assemblage after simulation 2. - -Mixture 27. - - 2.213e-01 Solution 26 Solution after simulation 2. - 5.574e-01 Solution 27 Solution after simulation 2. - 2.213e-01 Solution 28 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - NaX 1.746e-11 1.746e-11 3.637e-10 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.399e-02 2.399e-02 - Cl 7.227e-06 7.227e-06 - K 2.400e-02 2.400e-02 - Na 7.527e-12 7.527e-12 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.381 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.942e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.942e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 9.998e-08 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.152e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.399e-02 - Br- 2.399e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -Cl 7.227e-06 - Cl- 7.227e-06 6.238e-06 -5.141 -5.205 -0.064 16.53 - HCl 2.451e-13 2.509e-13 -12.611 -12.600 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.796 -43.794 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 7.527e-12 - Na+ 7.527e-12 6.538e-12 -11.123 -11.185 -0.061 -3.34 -O(0) 4.999e-14 - O2 2.500e-14 2.513e-14 -13.602 -13.600 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.78 -43.79 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -17.94 -16.39 1.55 NaCl - O2(g) -10.94 -13.60 -2.66 O2 - Sylvite -7.65 -6.89 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 9.4125e-09 1.0791e-09 -Using mix 28. -Using exchange 28. Exchange assemblage after simulation 2. - -Mixture 28. - - 2.213e-01 Solution 27 Solution after simulation 2. - 5.574e-01 Solution 28 Solution after simulation 2. - 2.213e-01 Solution 29 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - NaX 4.111e-12 4.111e-12 8.565e-11 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - Cl 4.357e-06 4.357e-06 - K 2.400e-02 2.400e-02 - Na 1.773e-12 1.773e-12 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.370 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.943e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.943e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 9.999e-08 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -Cl 4.357e-06 - Cl- 4.357e-06 3.761e-06 -5.361 -5.425 -0.064 16.53 - HCl 1.478e-13 1.513e-13 -12.830 -12.820 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.775 -43.773 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 1.773e-12 - Na+ 1.773e-12 1.540e-12 -11.751 -11.812 -0.061 -3.34 -O(0) 4.538e-14 - O2 2.269e-14 2.282e-14 -13.644 -13.642 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.76 -43.77 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -18.79 -17.24 1.55 NaCl - O2(g) -10.98 -13.64 -2.66 O2 - Sylvite -7.87 -7.11 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 2.3768e-09 1.0791e-09 -Using mix 29. -Using exchange 29. Exchange assemblage after simulation 2. - -Mixture 29. - - 2.213e-01 Solution 28 Solution after simulation 2. - 5.574e-01 Solution 29 Solution after simulation 2. - 2.213e-01 Solution 30 Solution after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 0.000 - NaX 9.388e-13 9.388e-13 1.956e-11 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - Cl 2.769e-06 2.769e-06 - K 2.400e-02 2.400e-02 - Na 4.048e-13 4.048e-13 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.313 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.944e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.944e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 9.999e-08 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -Cl 2.769e-06 - Cl- 2.769e-06 2.390e-06 -5.558 -5.622 -0.064 16.53 - HCl 9.391e-14 9.615e-14 -13.027 -13.017 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.661 -43.658 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 4.048e-13 - Na+ 4.048e-13 3.517e-13 -12.393 -12.454 -0.061 -3.34 -O(0) 2.678e-14 - O2 1.339e-14 1.346e-14 -13.873 -13.871 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.65 -43.66 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -19.62 -18.08 1.55 NaCl - O2(g) -11.21 -13.87 -2.66 O2 - Sylvite -8.07 -7.31 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - - 6.9499e-10 1.0791e-09 -Using mix 30. -Using exchange 30. Exchange assemblage after simulation 2. - -Mixture 30. - - 2.213e-01 Solution 29 Solution after simulation 2. - 7.787e-01 Solution 30 Solution after simulation 2. - 0.000e+00 Solution 31 24 mM KBr, initial temp 0C - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - NaX 2.451e-13 2.451e-13 5.105e-12 -0.061 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - Cl 2.066e-06 2.066e-06 - K 2.400e-02 2.400e-02 - Na 1.057e-13 1.057e-13 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.323 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.944e-08 - Temperature (°C) = 0.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.944e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 9.999e-08 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -Cl 2.066e-06 - Cl- 2.066e-06 1.783e-06 -5.685 -5.749 -0.064 16.53 - HCl 7.007e-14 7.174e-14 -13.154 -13.144 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.680 -43.678 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -Na 1.057e-13 - Na+ 1.057e-13 9.179e-14 -12.976 -13.037 -0.061 -3.34 -O(0) 2.933e-14 - O2 1.467e-14 1.475e-14 -13.834 -13.831 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -40.67 -43.68 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -20.33 -18.79 1.55 NaCl - O2(g) -11.17 -13.83 -2.66 O2 - Sylvite -8.20 -7.43 0.76 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - Reinitialize the column... -WARNING: Unknown input, no keyword has been specified. - copy cell 31 1-30 - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - TRANSPORT - multi_d true 0.3e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout - thermal_diffusion 3.0 1.33e-9 # efine the diffusion coefficient for heat to be equal to Na - implicit true 3 -12 # max_mixf = 3, min_dif_LM = -12 - USER_GRAPH 1 Example 12b -WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. ------------------------------------- -Column data retained from former run ------------------------------------- - - -headings MultiD&Visc&Implicit:Na Cl TC - -start - 10 x = DIST - 20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red - 30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green - 40 PLOT_XY x, TC, symbol = Circle, line_width = 0, symbol_size = 8, y-axis 2, color = Blue - END ------------------------------------- -Beginning of transport calculations. ------------------------------------- - -------------------------------- -Equilibrating initial solutions -------------------------------- - -Using solution 0. Solution after simulation 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 2.400e-02 2.400e-02 - Na 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 24°C) = 2687 - Density (g/cm³) = 0.99829 - Volume (L) = 1.00312 - Viscosity (mPa s) = 0.91317 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -4.679e-09 - Temperature (°C) = 24.00 - Electrical balance (eq) = 4.679e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 - OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 -Cl 2.400e-02 - Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 - HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) -H(0) 1.422e-25 - H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 -Na 2.400e-02 - Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(297 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.53 -0.00 1.53 H2O - Halite -4.94 -3.37 1.57 NaCl - O2(g) -39.53 -42.41 -2.89 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 1. 24 mM KBr, initial temp 0C -Using exchange 1. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 2. 24 mM KBr, initial temp 0C -Using exchange 2. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (26 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 3. 24 mM KBr, initial temp 0C -Using exchange 3. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (39 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 4. 24 mM KBr, initial temp 0C -Using exchange 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (52 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 5. 24 mM KBr, initial temp 0C -Using exchange 5. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (65 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 6. 24 mM KBr, initial temp 0C -Using exchange 6. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (78 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 7. 24 mM KBr, initial temp 0C -Using exchange 7. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (91 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 8. 24 mM KBr, initial temp 0C -Using exchange 8. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (104 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 9. 24 mM KBr, initial temp 0C -Using exchange 9. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (117 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 10. 24 mM KBr, initial temp 0C -Using exchange 10. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (130 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 11. 24 mM KBr, initial temp 0C -Using exchange 11. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (143 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 12. 24 mM KBr, initial temp 0C -Using exchange 12. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (156 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 13. 24 mM KBr, initial temp 0C -Using exchange 13. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (169 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 14. 24 mM KBr, initial temp 0C -Using exchange 14. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (182 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 15. 24 mM KBr, initial temp 0C -Using exchange 15. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (195 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 16. 24 mM KBr, initial temp 0C -Using exchange 16. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (208 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 17. 24 mM KBr, initial temp 0C -Using exchange 17. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (221 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 18. 24 mM KBr, initial temp 0C -Using exchange 18. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (234 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 19. 24 mM KBr, initial temp 0C -Using exchange 19. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (247 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 20. 24 mM KBr, initial temp 0C -Using exchange 20. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (260 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 21. 24 mM KBr, initial temp 0C -Using exchange 21. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (273 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 22. 24 mM KBr, initial temp 0C -Using exchange 22. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (286 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 23. 24 mM KBr, initial temp 0C -Using exchange 23. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (299 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 24. 24 mM KBr, initial temp 0C -Using exchange 24. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (312 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 25. 24 mM KBr, initial temp 0C -Using exchange 25. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (325 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 26. 24 mM KBr, initial temp 0C -Using exchange 26. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (338 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 27. 24 mM KBr, initial temp 0C -Using exchange 27. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (351 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 28. 24 mM KBr, initial temp 0C -Using exchange 28. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (364 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 29. 24 mM KBr, initial temp 0C -Using exchange 29. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (377 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using solution 30. 24 mM KBr, initial temp 0C -Using exchange 30. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.800e-02 4.800e-02 1.000e+00 -0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.400e-02 2.400e-02 - K 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.957 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1804 - Density (g/cm³) = 1.00197 - Volume (L) = 1.00089 - Viscosity (mPa s) = 1.78750 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.945e-08 - Temperature (°C) = 0.00 - Electrical balance (eq) = 9.945e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 (390 overall) - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 - OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 2.400e-02 - Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 -K 2.400e-02 - K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 -O(0) 1.011e-15 - O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(273 K, 1 atm) - - H2(g) -39.94 -42.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - O2(g) -12.64 -15.29 -2.66 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -WARNING: -Calculating implicit transport: 30 (mobile) cells, 1 shifts, 723 mixruns, max. mixf = 3. - - -Transport step 1. Multicomponent diffusion run 723. - -Using solution 0. Solution after simulation 4. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 2.400e-02 2.400e-02 - Na 2.400e-02 2.400e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 24°C) = 2687 - Density (g/cm³) = 0.99829 - Volume (L) = 1.00312 - Viscosity (mPa s) = 0.91317 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.400e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -4.679e-09 - Temperature (°C) = 24.00 - Electrical balance (eq) = 4.679e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 0 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 - OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 -Cl 2.400e-02 - Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 - HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) -H(0) 1.422e-25 - H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 -Na 2.400e-02 - Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(297 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.53 -0.00 1.53 H2O - Halite -4.94 -3.37 1.57 NaCl - O2(g) -39.53 -42.41 -2.89 O2 - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 1. -Using exchange 1. Exchange assemblage after simulation 4. - -Mixture 1. - - 0.000e+00 Solution 0 Solution after simulation 4. - 1.000e+00 Solution 1 Solution after simulation 4. - 0.000e+00 Solution 2 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 4.651e-02 4.651e-02 9.689e-01 -0.063 - KX 1.493e-03 1.493e-03 3.111e-02 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 5.009e-04 5.009e-04 - Cl 2.337e-02 2.337e-02 - K 8.607e-04 8.607e-04 - Na 2.301e-02 2.301e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.009 Charge balance - pe = 11.983 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 23°C) = 2634 - Density (g/cm³) = 0.99857 - Volume (L) = 1.00286 - Viscosity (mPa s) = 0.93620 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.387e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.009e-09 - Temperature (°C) = 22.92 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.972e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.109e-07 9.797e-08 -6.955 -7.009 -0.054 0.00 - OH- 1.026e-07 8.798e-08 -6.989 -7.056 -0.067 -4.05 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 -Br 5.009e-04 - Br- 5.009e-04 4.281e-04 -3.300 -3.368 -0.068 24.57 -Cl 2.337e-02 - Cl- 2.337e-02 2.008e-02 -1.631 -1.697 -0.066 18.12 - HCl 6.705e-10 6.864e-10 -9.174 -9.163 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.128 -41.126 0.002 28.61 -K 8.607e-04 - K+ 8.607e-04 7.388e-04 -3.065 -3.131 -0.066 9.04 -Na 2.301e-02 - Na+ 2.301e-02 1.990e-02 -1.638 -1.701 -0.063 -1.41 -O(0) 3.126e-11 - O2 1.563e-11 1.572e-11 -10.806 -10.804 0.002 30.23 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(296 K, 1 atm) - - H2(g) -38.03 -41.13 -3.10 H2 - H2O(g) -1.56 -0.00 1.56 H2O - Halite -4.97 -3.40 1.57 NaCl - O2(g) -7.93 -10.80 -2.88 O2 - Sylvite -5.72 -4.83 0.89 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 2. -Using exchange 2. Exchange assemblage after simulation 4. - -Mixture 2. - - 0.000e+00 Solution 1 Solution after simulation 4. - 1.000e+00 Solution 2 Solution after simulation 4. - 0.000e+00 Solution 3 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 4.341e-02 4.341e-02 9.044e-01 -0.063 - KX 4.590e-03 4.590e-03 9.563e-02 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.489e-03 1.489e-03 - Cl 2.212e-02 2.212e-02 - K 2.587e-03 2.587e-03 - Na 2.102e-02 2.102e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.025 Charge balance - pe = 12.267 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 21°C) = 2530 - Density (g/cm³) = 0.99910 - Volume (L) = 1.00239 - Viscosity (mPa s) = 0.98472 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.361e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.733e-08 - Temperature (°C) = 20.79 - Pressure (atm) = 1.00 - Electrical balance (eq) = 1.008e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.067e-07 9.431e-08 -6.972 -7.025 -0.054 0.00 - OH- 8.998e-08 7.727e-08 -7.046 -7.112 -0.066 -4.15 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.05 -Br 1.489e-03 - Br- 1.489e-03 1.274e-03 -2.827 -2.895 -0.068 24.46 -Cl 2.212e-02 - Cl- 2.212e-02 1.903e-02 -1.655 -1.721 -0.065 18.05 - HCl 6.200e-10 6.345e-10 -9.208 -9.198 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.718 -41.715 0.002 28.61 -K 2.587e-03 - K+ 2.587e-03 2.223e-03 -2.587 -2.653 -0.066 8.97 -Na 2.102e-02 - Na+ 2.102e-02 1.820e-02 -1.677 -1.740 -0.063 -1.54 -O(0) 9.366e-11 - O2 4.683e-11 4.709e-11 -10.329 -10.327 0.002 30.05 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(293 K, 1 atm) - - H2(g) -38.63 -41.72 -3.09 H2 - H2O(g) -1.61 -0.00 1.61 H2O - Halite -5.03 -3.46 1.57 NaCl - O2(g) -7.47 -10.33 -2.86 O2 - Sylvite -5.25 -4.37 0.88 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 3. -Using exchange 3. Exchange assemblage after simulation 4. - -Mixture 3. - - 0.000e+00 Solution 2 Solution after simulation 4. - 1.000e+00 Solution 3 Solution after simulation 4. - 0.000e+00 Solution 4 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 4.017e-02 4.017e-02 8.369e-01 -0.062 - KX 7.827e-03 7.827e-03 1.631e-01 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.450e-03 2.450e-03 - Cl 2.090e-02 2.090e-02 - K 4.311e-03 4.311e-03 - Na 1.904e-02 1.904e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.040 Charge balance - pe = 12.487 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 19°C) = 2429 - Density (g/cm³) = 0.99956 - Volume (L) = 1.00198 - Viscosity (mPa s) = 1.03639 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.335e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.501e-08 - Temperature (°C) = 18.70 - Pressure (atm) = 1.00 - Electrical balance (eq) = 1.002e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 1.030e-07 9.115e-08 -6.987 -7.040 -0.053 0.00 - OH- 7.859e-08 6.756e-08 -7.105 -7.170 -0.066 -4.27 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 -Br 2.450e-03 - Br- 2.450e-03 2.100e-03 -2.611 -2.678 -0.067 24.34 -Cl 2.090e-02 - Cl- 2.090e-02 1.800e-02 -1.680 -1.745 -0.065 17.96 - HCl 5.745e-10 5.878e-10 -9.241 -9.231 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.178 -42.176 0.002 28.61 -K 4.311e-03 - K+ 4.311e-03 3.709e-03 -2.365 -2.431 -0.065 8.89 -Na 1.904e-02 - Na+ 1.904e-02 1.650e-02 -1.720 -1.782 -0.062 -1.67 -O(0) 1.558e-10 - O2 7.789e-11 7.831e-11 -10.109 -10.106 0.002 29.87 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(291 K, 1 atm) - - H2(g) -39.09 -42.18 -3.08 H2 - H2O(g) -1.67 -0.00 1.67 H2O - Halite -5.09 -3.53 1.56 NaCl - O2(g) -7.26 -10.11 -2.84 O2 - Sylvite -5.04 -4.18 0.87 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 4. -Using exchange 4. Exchange assemblage after simulation 4. - -Mixture 4. - - 0.000e+00 Solution 3 Solution after simulation 4. - 1.000e+00 Solution 4 Solution after simulation 4. - 0.000e+00 Solution 5 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 3.683e-02 3.683e-02 7.673e-01 -0.062 - KX 1.117e-02 1.117e-02 2.327e-01 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.385e-03 3.385e-03 - Cl 1.972e-02 1.972e-02 - K 6.015e-03 6.015e-03 - Na 1.709e-02 1.709e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.053 Charge balance - pe = 12.686 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 17°C) = 2333 - Density (g/cm³) = 0.99997 - Volume (L) = 1.00163 - Viscosity (mPa s) = 1.09077 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.310e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.205e-08 - Temperature (°C) = 16.67 - Pressure (atm) = 1.00 - Electrical balance (eq) = 1.001e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.996e-08 8.851e-08 -7.000 -7.053 -0.053 0.00 - OH- 6.844e-08 5.891e-08 -7.165 -7.230 -0.065 -4.39 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 -Br 3.385e-03 - Br- 3.385e-03 2.904e-03 -2.470 -2.537 -0.067 24.20 -Cl 1.972e-02 - Cl- 1.972e-02 1.700e-02 -1.705 -1.770 -0.064 17.87 - HCl 5.336e-10 5.458e-10 -9.273 -9.263 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.594 -42.592 0.002 28.62 -K 6.015e-03 - K+ 6.015e-03 5.182e-03 -2.221 -2.286 -0.065 8.80 -Na 1.709e-02 - Na+ 1.709e-02 1.482e-02 -1.767 -1.829 -0.062 -1.80 -O(0) 2.174e-10 - O2 1.087e-10 1.093e-10 -9.964 -9.961 0.002 29.67 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(289 K, 1 atm) - - H2(g) -39.51 -42.59 -3.08 H2 - H2O(g) -1.72 -0.00 1.72 H2O - Halite -5.16 -3.60 1.56 NaCl - O2(g) -7.13 -9.96 -2.83 O2 - Sylvite -4.91 -4.06 0.86 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 5. -Using exchange 5. Exchange assemblage after simulation 4. - -Mixture 5. - - 0.000e+00 Solution 4 Solution after simulation 4. - 1.000e+00 Solution 5 Solution after simulation 4. - 0.000e+00 Solution 6 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 3.341e-02 3.341e-02 6.961e-01 -0.061 - KX 1.459e-02 1.459e-02 3.039e-01 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.291e-03 4.291e-03 - Cl 1.857e-02 1.857e-02 - K 7.684e-03 7.684e-03 - Na 1.518e-02 1.518e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.064 Charge balance - pe = 12.874 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 15°C) = 2242 - Density (g/cm³) = 1.00032 - Volume (L) = 1.00133 - Viscosity (mPa s) = 1.14723 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.286e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.840e-08 - Temperature (°C) = 14.73 - Pressure (atm) = 1.00 - Electrical balance (eq) = 1.000e-07 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.746e-08 8.636e-08 -7.011 -7.064 -0.052 0.00 - OH- 5.955e-08 5.132e-08 -7.225 -7.290 -0.065 -4.52 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.03 -Br 4.291e-03 - Br- 4.291e-03 3.686e-03 -2.367 -2.433 -0.066 24.06 -Cl 1.857e-02 - Cl- 1.857e-02 1.603e-02 -1.731 -1.795 -0.064 17.76 - HCl 4.970e-10 5.083e-10 -9.304 -9.294 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.981 -42.979 0.002 28.62 -K 7.684e-03 - K+ 7.684e-03 6.627e-03 -2.114 -2.179 -0.064 8.72 -Na 1.518e-02 - Na+ 1.518e-02 1.318e-02 -1.819 -1.880 -0.061 -1.94 -O(0) 2.784e-10 - O2 1.392e-10 1.399e-10 -9.856 -9.854 0.002 29.48 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(287 K, 1 atm) - - H2(g) -39.91 -42.98 -3.07 H2 - H2O(g) -1.78 -0.00 1.78 H2O - Halite -5.24 -3.68 1.56 NaCl - O2(g) -7.04 -9.85 -2.81 O2 - Sylvite -4.82 -3.97 0.85 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 6. -Using exchange 6. Exchange assemblage after simulation 4. - -Mixture 6. - - 0.000e+00 Solution 5 Solution after simulation 4. - 1.000e+00 Solution 6 Solution after simulation 4. - 0.000e+00 Solution 7 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 2.997e-02 2.997e-02 6.243e-01 -0.061 - KX 1.803e-02 1.803e-02 3.757e-01 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 5.168e-03 5.168e-03 - Cl 1.747e-02 1.747e-02 - K 9.300e-03 9.300e-03 - Na 1.334e-02 1.334e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.072 Charge balance - pe = 13.050 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 13°C) = 2158 - Density (g/cm³) = 1.00061 - Volume (L) = 1.00110 - Viscosity (mPa s) = 1.20503 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.264e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -4.405e-08 - Temperature (°C) = 12.90 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.996e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.548e-08 8.467e-08 -7.020 -7.072 -0.052 0.00 - OH- 5.189e-08 4.476e-08 -7.285 -7.349 -0.064 -4.65 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.03 -Br 5.168e-03 - Br- 5.168e-03 4.444e-03 -2.287 -2.352 -0.066 23.92 -Cl 1.747e-02 - Cl- 1.747e-02 1.510e-02 -1.758 -1.821 -0.063 17.66 - HCl 4.643e-10 4.747e-10 -9.333 -9.324 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.343 -43.341 0.002 28.62 -K 9.300e-03 - K+ 9.300e-03 8.028e-03 -2.032 -2.095 -0.064 8.63 -Na 1.334e-02 - Na+ 1.334e-02 1.160e-02 -1.875 -1.936 -0.061 -2.07 -O(0) 3.385e-10 - O2 1.692e-10 1.701e-10 -9.771 -9.769 0.002 29.28 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(286 K, 1 atm) - - H2(g) -40.28 -43.34 -3.07 H2 - H2O(g) -1.83 -0.00 1.83 H2O - Halite -5.32 -3.76 1.56 NaCl - O2(g) -6.98 -9.77 -2.79 O2 - Sylvite -4.75 -3.92 0.84 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 7. -Using exchange 7. Exchange assemblage after simulation 4. - -Mixture 7. - - 0.000e+00 Solution 6 Solution after simulation 4. - 1.000e+00 Solution 7 Solution after simulation 4. - 0.000e+00 Solution 8 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 2.654e-02 2.654e-02 5.530e-01 -0.060 - KX 2.146e-02 2.146e-02 4.470e-01 0.000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 6.018e-03 6.018e-03 - Cl 1.642e-02 1.642e-02 - K 1.085e-02 1.085e-02 - Na 1.159e-02 1.159e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.079 Charge balance - pe = 13.216 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 11°C) = 2080 - Density (g/cm³) = 1.00084 - Volume (L) = 1.00091 - Viscosity (mPa s) = 1.26331 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.244e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -4.903e-08 - Temperature (°C) = 11.19 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.990e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.396e-08 8.338e-08 -7.027 -7.079 -0.052 0.00 - OH- 4.536e-08 3.916e-08 -7.343 -7.407 -0.064 -4.79 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 6.018e-03 - Br- 6.018e-03 5.179e-03 -2.221 -2.286 -0.065 23.78 -Cl 1.642e-02 - Cl- 1.642e-02 1.420e-02 -1.785 -1.848 -0.063 17.55 - HCl 4.348e-10 4.445e-10 -9.362 -9.352 0.010 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.679 -43.677 0.002 28.62 -K 1.085e-02 - K+ 1.085e-02 9.372e-03 -1.965 -2.028 -0.063 8.55 -Na 1.159e-02 - Na+ 1.159e-02 1.009e-02 -1.936 -1.996 -0.060 -2.21 -O(0) 3.976e-10 - O2 1.988e-10 1.998e-10 -9.702 -9.699 0.002 29.09 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(284 K, 1 atm) - - H2(g) -40.62 -43.68 -3.06 H2 - H2O(g) -1.88 -0.00 1.88 H2O - Halite -5.40 -3.84 1.56 NaCl - O2(g) -6.92 -9.70 -2.78 O2 - Sylvite -4.70 -3.88 0.83 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 8. -Using exchange 8. Exchange assemblage after simulation 4. - -Mixture 8. - - 0.000e+00 Solution 7 Solution after simulation 4. - 1.000e+00 Solution 8 Solution after simulation 4. - 0.000e+00 Solution 9 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 2.480e-02 2.480e-02 5.167e-01 0.000 - NaX 2.320e-02 2.320e-02 4.833e-01 -0.060 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 6.839e-03 6.839e-03 - Cl 1.542e-02 1.542e-02 - K 1.231e-02 1.231e-02 - Na 9.954e-03 9.954e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.084 Charge balance - pe = 13.370 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 10°C) = 2011 - Density (g/cm³) = 1.00102 - Volume (L) = 1.00078 - Viscosity (mPa s) = 1.32113 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.226e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.337e-08 - Temperature (°C) = 9.62 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.984e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.284e-08 8.243e-08 -7.032 -7.084 -0.052 0.00 - OH- 3.987e-08 3.446e-08 -7.399 -7.463 -0.063 -4.93 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 6.839e-03 - Br- 6.839e-03 5.891e-03 -2.165 -2.230 -0.065 23.63 -Cl 1.542e-02 - Cl- 1.542e-02 1.335e-02 -1.812 -1.875 -0.063 17.44 - HCl 4.081e-10 4.171e-10 -9.389 -9.380 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.990 -43.988 0.002 28.63 -K 1.231e-02 - K+ 1.231e-02 1.064e-02 -1.910 -1.973 -0.063 8.46 -Na 9.954e-03 - Na+ 9.954e-03 8.668e-03 -2.002 -2.062 -0.060 -2.34 -O(0) 4.554e-10 - O2 2.277e-10 2.289e-10 -9.643 -9.640 0.002 28.90 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(282 K, 1 atm) - - H2(g) -40.93 -43.99 -3.05 H2 - H2O(g) -1.92 -0.00 1.92 H2O - Halite -5.49 -3.94 1.56 NaCl - O2(g) -6.88 -9.64 -2.76 O2 - Sylvite -4.67 -3.85 0.82 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 9. -Using exchange 9. Exchange assemblage after simulation 4. - -Mixture 9. - - 0.000e+00 Solution 8 Solution after simulation 4. - 1.000e+00 Solution 9 Solution after simulation 4. - 0.000e+00 Solution 10 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 2.801e-02 2.801e-02 5.836e-01 0.000 - NaX 1.999e-02 1.999e-02 4.164e-01 -0.060 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 7.634e-03 7.634e-03 - Cl 1.448e-02 1.448e-02 - K 1.367e-02 1.367e-02 - Na 8.441e-03 8.441e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.087 Charge balance - pe = 13.512 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 8°C) = 1949 - Density (g/cm³) = 1.00116 - Volume (L) = 1.00069 - Viscosity (mPa s) = 1.37753 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.211e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.712e-08 - Temperature (°C) = 8.18 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.978e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.205e-08 8.177e-08 -7.036 -7.087 -0.051 0.00 - OH- 3.531e-08 3.053e-08 -7.452 -7.515 -0.063 -5.06 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 7.634e-03 - Br- 7.634e-03 6.581e-03 -2.117 -2.182 -0.064 23.49 -Cl 1.448e-02 - Cl- 1.448e-02 1.254e-02 -1.839 -1.902 -0.062 17.33 - HCl 3.837e-10 3.921e-10 -9.416 -9.407 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.274 -44.272 0.002 28.63 -K 1.367e-02 - K+ 1.367e-02 1.183e-02 -1.864 -1.927 -0.063 8.38 -Na 8.441e-03 - Na+ 8.441e-03 7.355e-03 -2.074 -2.133 -0.060 -2.47 -O(0) 5.119e-10 - O2 2.560e-10 2.573e-10 -9.592 -9.590 0.002 28.72 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(281 K, 1 atm) - - H2(g) -41.22 -44.27 -3.05 H2 - H2O(g) -1.96 -0.00 1.96 H2O - Halite -5.59 -4.04 1.56 NaCl - O2(g) -6.84 -9.59 -2.75 O2 - Sylvite -4.64 -3.83 0.81 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 10. -Using exchange 10. Exchange assemblage after simulation 4. - -Mixture 10. - - 0.000e+00 Solution 9 Solution after simulation 4. - 1.000e+00 Solution 10 Solution after simulation 4. - 0.000e+00 Solution 11 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 3.103e-02 3.103e-02 6.465e-01 0.000 - NaX 1.697e-02 1.697e-02 3.535e-01 -0.060 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 8.403e-03 8.403e-03 - Cl 1.359e-02 1.359e-02 - K 1.493e-02 1.493e-02 - Na 7.066e-03 7.066e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.090 Charge balance - pe = 13.641 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 7°C) = 1895 - Density (g/cm³) = 1.00127 - Volume (L) = 1.00063 - Viscosity (mPa s) = 1.43158 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.199e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.032e-08 - Temperature (°C) = 6.89 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.972e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.151e-08 8.132e-08 -7.039 -7.090 -0.051 0.00 - OH- 3.155e-08 2.730e-08 -7.501 -7.564 -0.063 -5.19 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 8.403e-03 - Br- 8.403e-03 7.248e-03 -2.076 -2.140 -0.064 23.36 -Cl 1.359e-02 - Cl- 1.359e-02 1.178e-02 -1.867 -1.929 -0.062 17.23 - HCl 3.613e-10 3.692e-10 -9.442 -9.433 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.531 -44.528 0.002 28.63 -K 1.493e-02 - K+ 1.493e-02 1.292e-02 -1.826 -1.889 -0.063 8.31 -Na 7.066e-03 - Na+ 7.066e-03 6.160e-03 -2.151 -2.210 -0.060 -2.59 -O(0) 5.669e-10 - O2 2.835e-10 2.849e-10 -9.548 -9.545 0.002 28.55 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(280 K, 1 atm) - - H2(g) -41.49 -44.53 -3.04 H2 - H2O(g) -2.00 -0.00 2.00 H2O - Halite -5.69 -4.14 1.55 NaCl - O2(g) -6.81 -9.55 -2.73 O2 - Sylvite -4.62 -3.82 0.80 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 11. -Using exchange 11. Exchange assemblage after simulation 4. - -Mixture 11. - - 0.000e+00 Solution 10 Solution after simulation 4. - 1.000e+00 Solution 11 Solution after simulation 4. - 0.000e+00 Solution 12 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 3.381e-02 3.381e-02 7.045e-01 0.000 - NaX 1.419e-02 1.419e-02 2.955e-01 -0.059 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 9.147e-03 9.147e-03 - Cl 1.275e-02 1.275e-02 - K 1.606e-02 1.606e-02 - Na 5.837e-03 5.837e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.091 Charge balance - pe = 13.757 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 6°C) = 1849 - Density (g/cm³) = 1.00134 - Volume (L) = 1.00060 - Viscosity (mPa s) = 1.48246 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.190e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.302e-08 - Temperature (°C) = 5.75 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.967e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.115e-08 8.104e-08 -7.040 -7.091 -0.051 0.00 - OH- 2.847e-08 2.465e-08 -7.546 -7.608 -0.063 -5.32 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 9.147e-03 - Br- 9.147e-03 7.894e-03 -2.039 -2.103 -0.064 23.23 -Cl 1.275e-02 - Cl- 1.275e-02 1.106e-02 -1.894 -1.956 -0.062 17.13 - HCl 3.405e-10 3.478e-10 -9.468 -9.459 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.760 -44.758 0.002 28.63 -K 1.606e-02 - K+ 1.606e-02 1.391e-02 -1.794 -1.857 -0.062 8.24 -Na 5.837e-03 - Na+ 5.837e-03 5.091e-03 -2.234 -2.293 -0.059 -2.70 -O(0) 6.202e-10 - O2 3.101e-10 3.116e-10 -9.509 -9.506 0.002 28.39 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(278 K, 1 atm) - - H2(g) -41.72 -44.76 -3.04 H2 - H2O(g) -2.04 -0.00 2.03 H2O - Halite -5.80 -4.25 1.55 NaCl - O2(g) -6.78 -9.51 -2.72 O2 - Sylvite -4.61 -3.81 0.80 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 12. -Using exchange 12. Exchange assemblage after simulation 4. - -Mixture 12. - - 0.000e+00 Solution 11 Solution after simulation 4. - 1.000e+00 Solution 12 Solution after simulation 4. - 0.000e+00 Solution 13 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 3.632e-02 3.632e-02 7.567e-01 0.000 - NaX 1.168e-02 1.168e-02 2.433e-01 -0.059 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 9.867e-03 9.867e-03 - Cl 1.197e-02 1.197e-02 - K 1.708e-02 1.708e-02 - Na 4.758e-03 4.758e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.092 Charge balance - pe = 13.860 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 5°C) = 1809 - Density (g/cm³) = 1.00140 - Volume (L) = 1.00059 - Viscosity (mPa s) = 1.52948 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.183e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.529e-08 - Temperature (°C) = 4.75 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.963e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.094e-08 8.087e-08 -7.041 -7.092 -0.051 0.00 - OH- 2.597e-08 2.249e-08 -7.585 -7.648 -0.062 -5.43 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 9.867e-03 - Br- 9.867e-03 8.519e-03 -2.006 -2.070 -0.064 23.12 -Cl 1.197e-02 - Cl- 1.197e-02 1.038e-02 -1.922 -1.984 -0.062 17.03 - HCl 3.210e-10 3.279e-10 -9.494 -9.484 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.963 -44.961 0.002 28.64 -K 1.708e-02 - K+ 1.708e-02 1.480e-02 -1.768 -1.830 -0.062 8.17 -Na 4.758e-03 - Na+ 4.758e-03 4.152e-03 -2.323 -2.382 -0.059 -2.80 -O(0) 6.716e-10 - O2 3.358e-10 3.375e-10 -9.474 -9.472 0.002 28.25 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(277 K, 1 atm) - - H2(g) -41.93 -44.96 -3.03 H2 - H2O(g) -2.07 -0.00 2.06 H2O - Halite -5.92 -4.37 1.55 NaCl - O2(g) -6.76 -9.47 -2.71 O2 - Sylvite -4.61 -3.81 0.79 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 13. -Using exchange 13. Exchange assemblage after simulation 4. - -Mixture 13. - - 0.000e+00 Solution 12 Solution after simulation 4. - 1.000e+00 Solution 13 Solution after simulation 4. - 0.000e+00 Solution 14 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 3.853e-02 3.853e-02 8.028e-01 0.000 - NaX 9.468e-03 9.468e-03 1.972e-01 -0.059 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.056e-02 1.056e-02 - Cl 1.123e-02 1.123e-02 - K 1.797e-02 1.797e-02 - Na 3.828e-03 3.828e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.093 Charge balance - pe = 13.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 4°C) = 1777 - Density (g/cm³) = 1.00144 - Volume (L) = 1.00060 - Viscosity (mPa s) = 1.57214 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.180e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.717e-08 - Temperature (°C) = 3.88 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.960e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.082e-08 8.078e-08 -7.042 -7.093 -0.051 0.00 - OH- 2.395e-08 2.075e-08 -7.621 -7.683 -0.062 -5.54 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.056e-02 - Br- 1.056e-02 9.123e-03 -1.976 -2.040 -0.064 23.01 -Cl 1.123e-02 - Cl- 1.123e-02 9.746e-03 -1.950 -2.011 -0.062 16.95 - HCl 3.027e-10 3.092e-10 -9.519 -9.510 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.140 -45.138 0.002 28.64 -K 1.797e-02 - K+ 1.797e-02 1.558e-02 -1.745 -1.808 -0.062 8.12 -Na 3.828e-03 - Na+ 3.828e-03 3.340e-03 -2.417 -2.476 -0.059 -2.90 -O(0) 7.211e-10 - O2 3.605e-10 3.623e-10 -9.443 -9.441 0.002 28.12 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(277 K, 1 atm) - - H2(g) -42.11 -45.14 -3.03 H2 - H2O(g) -2.09 -0.00 2.09 H2O - Halite -6.04 -4.49 1.55 NaCl - O2(g) -6.74 -9.44 -2.70 O2 - Sylvite -4.61 -3.82 0.79 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 14. -Using exchange 14. Exchange assemblage after simulation 4. - -Mixture 14. - - 0.000e+00 Solution 13 Solution after simulation 4. - 1.000e+00 Solution 14 Solution after simulation 4. - 0.000e+00 Solution 15 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.044e-02 4.044e-02 8.425e-01 0.000 - NaX 7.559e-03 7.559e-03 1.575e-01 -0.059 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.124e-02 1.124e-02 - Cl 1.055e-02 1.055e-02 - K 1.875e-02 1.875e-02 - Na 3.038e-03 3.038e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.093 Charge balance - pe = 14.028 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 3°C) = 1750 - Density (g/cm³) = 1.00146 - Volume (L) = 1.00061 - Viscosity (mPa s) = 1.61015 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.178e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.871e-08 - Temperature (°C) = 3.14 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.957e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.075e-08 8.073e-08 -7.042 -7.093 -0.051 0.00 - OH- 2.233e-08 1.935e-08 -7.651 -7.713 -0.062 -5.63 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.124e-02 - Br- 1.124e-02 9.706e-03 -1.949 -2.013 -0.064 22.92 -Cl 1.055e-02 - Cl- 1.055e-02 9.153e-03 -1.977 -2.038 -0.062 16.88 - HCl 2.854e-10 2.916e-10 -9.545 -9.535 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.293 -45.290 0.002 28.64 -K 1.875e-02 - K+ 1.875e-02 1.625e-02 -1.727 -1.789 -0.062 8.07 -Na 3.038e-03 - Na+ 3.038e-03 2.652e-03 -2.517 -2.576 -0.059 -2.98 -O(0) 7.684e-10 - O2 3.842e-10 3.861e-10 -9.415 -9.413 0.002 28.01 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(276 K, 1 atm) - - H2(g) -42.26 -45.29 -3.03 H2 - H2O(g) -2.11 -0.00 2.11 H2O - Halite -6.17 -4.61 1.55 NaCl - O2(g) -6.72 -9.41 -2.69 O2 - Sylvite -4.61 -3.83 0.78 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 15. -Using exchange 15. Exchange assemblage after simulation 4. - -Mixture 15. - - 0.000e+00 Solution 14 Solution after simulation 4. - 1.000e+00 Solution 15 Solution after simulation 4. - 0.000e+00 Solution 16 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.205e-02 4.205e-02 8.761e-01 0.000 - NaX 5.947e-03 5.947e-03 1.239e-01 -0.059 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.188e-02 1.188e-02 - Cl 9.910e-03 9.910e-03 - K 1.941e-02 1.941e-02 - Na 2.380e-03 2.380e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.093 Charge balance - pe = 14.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 3°C) = 1729 - Density (g/cm³) = 1.00148 - Volume (L) = 1.00063 - Viscosity (mPa s) = 1.64339 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.179e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.996e-08 - Temperature (°C) = 2.51 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.955e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.072e-08 8.071e-08 -7.042 -7.093 -0.051 0.00 - OH- 2.103e-08 1.822e-08 -7.677 -7.739 -0.062 -5.71 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.188e-02 - Br- 1.188e-02 1.027e-02 -1.925 -1.989 -0.064 22.84 -Cl 9.910e-03 - Cl- 9.910e-03 8.601e-03 -2.004 -2.065 -0.062 16.81 - HCl 2.691e-10 2.750e-10 -9.570 -9.561 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.423 -45.421 0.002 28.64 -K 1.941e-02 - K+ 1.941e-02 1.683e-02 -1.712 -1.774 -0.062 8.02 -Na 2.380e-03 - Na+ 2.380e-03 2.078e-03 -2.623 -2.682 -0.059 -3.05 -O(0) 8.135e-10 - O2 4.068e-10 4.088e-10 -9.391 -9.388 0.002 27.91 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(275 K, 1 atm) - - H2(g) -42.40 -45.42 -3.02 H2 - H2O(g) -2.13 -0.00 2.13 H2O - Halite -6.30 -4.75 1.55 NaCl - O2(g) -6.70 -9.39 -2.69 O2 - Sylvite -4.62 -3.84 0.78 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 16. -Using exchange 16. Exchange assemblage after simulation 4. - -Mixture 16. - - 0.000e+00 Solution 15 Solution after simulation 4. - 1.000e+00 Solution 16 Solution after simulation 4. - 0.000e+00 Solution 17 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.339e-02 4.339e-02 9.039e-01 0.000 - NaX 4.611e-03 4.611e-03 9.606e-02 -0.059 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.250e-02 1.250e-02 - Cl 9.317e-03 9.317e-03 - K 1.998e-02 1.998e-02 - Na 1.841e-03 1.841e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.093 Charge balance - pe = 14.151 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 2°C) = 1713 - Density (g/cm³) = 1.00150 - Volume (L) = 1.00065 - Viscosity (mPa s) = 1.67196 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.182e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.097e-08 - Temperature (°C) = 1.99 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.953e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.071e-08 8.071e-08 -7.042 -7.093 -0.051 0.00 - OH- 2.000e-08 1.733e-08 -7.699 -7.761 -0.062 -5.78 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.250e-02 - Br- 1.250e-02 1.080e-02 -1.903 -1.966 -0.064 22.77 -Cl 9.317e-03 - Cl- 9.317e-03 8.086e-03 -2.031 -2.092 -0.062 16.76 - HCl 2.538e-10 2.593e-10 -9.595 -9.586 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.533 -45.531 0.002 28.64 -K 1.998e-02 - K+ 1.998e-02 1.733e-02 -1.699 -1.761 -0.062 7.98 -Na 1.841e-03 - Na+ 1.841e-03 1.607e-03 -2.735 -2.794 -0.059 -3.11 -O(0) 8.563e-10 - O2 4.282e-10 4.303e-10 -9.368 -9.366 0.002 27.83 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(275 K, 1 atm) - - H2(g) -42.51 -45.53 -3.02 H2 - H2O(g) -2.15 -0.00 2.15 H2O - Halite -6.44 -4.89 1.55 NaCl - O2(g) -6.68 -9.37 -2.68 O2 - Sylvite -4.63 -3.85 0.78 KCl - -**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. - For ideal gases, phi = 1. - -Using mix 17. -Using exchange 17. Exchange assemblage after simulation 4. - -Mixture 17. - - 0.000e+00 Solution 16 Solution after simulation 4. - 1.000e+00 Solution 17 Solution after simulation 4. - 0.000e+00 Solution 18 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ - -X 4.800e-02 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 4.447e-02 4.447e-02 9.265e-01 0.000 - NaX 3.526e-03 3.526e-03 7.346e-02 -0.059 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.310e-02 1.310e-02 - Cl 8.768e-03 8.768e-03 - K 2.046e-02 2.046e-02 - Na 1.406e-03 1.406e-03 - -----------------------------Description of solution---------------------------- - - pH = 7.093 Charge balance - pe = 14.198 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 2°C) = 1700 - Density (g/cm³) = 1.00151 - Volume (L) = 1.00068 - Viscosity (mPa s) = 1.69610 - Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.186e-02 - Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.177e-08 - Temperature (°C) = 1.56 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.951e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 - Total H = 1.110124e+02 - Total O = 5.550622e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol - - H+ 9.071e-08 8.070e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.918e-08 1.662e-08 -7.717 -7.779 -0.062 -5.83 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.310e-02 - Br- 1.310e-02 1.131e-02 -1.883 -1.946 -0.064 22.71 -Cl 8.768e-03 - Cl- 8.768e-03 7.609e-03 -2.057 -2.119 -0.062 16.71 - HCl 2.395e-10 2.447e-10 -9.621 -9.611 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.625 -45.622 0.002 28.64 -K 2.046e-02 - K+ 2.046e-02 1.774e-02 -1.689 -1.751 -0.062 7.95 -Na 1.406e-03 - Na+ 1.406e-03 1.228e-03 -2.852 -2.911 -0.059 -3.16 -O(0) 8.967e-10 - O2 4.484e-10 4.506e-10 -9.348 -9.346 0.002 27.75 - -------------------------------Saturation indices------------------------------- - - Phase SI** log IAP log K(274 K, 1 atm) + Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -42.60 -45.62 -3.02 H2 - H2O(g) -2.16 -0.00 2.16 H2O - Halite -6.58 -5.03 1.55 NaCl - O2(g) -6.67 -9.35 -2.68 O2 - Sylvite -4.64 -3.87 0.77 KCl + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 18. -Using exchange 18. Exchange assemblage after simulation 4. - -Mixture 18. - - 0.000e+00 Solution 17 Solution after simulation 4. - 1.000e+00 Solution 18 Solution after simulation 4. - 0.000e+00 Solution 19 Solution after simulation 4. +Using solution 9. 24 mM KBr, initial temp 0C +Using exchange 9. -----------------------------Exchange composition------------------------------ @@ -8734,35 +4214,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.534e-02 4.534e-02 9.446e-01 0.000 - NaX 2.661e-03 2.661e-03 5.543e-02 -0.059 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.366e-02 1.366e-02 - Cl 8.260e-03 8.260e-03 - K 2.086e-02 2.086e-02 - Na 1.061e-03 1.061e-03 + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 1°C) = 1692 - Density (g/cm³) = 1.00152 - Volume (L) = 1.00070 - Viscosity (mPa s) = 1.71615 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.192e-02 + Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.240e-08 - Temperature (°C) = 1.21 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.949e-08 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 13 (117 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -8771,44 +4247,31 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.072e-08 8.070e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.854e-08 1.606e-08 -7.732 -7.794 -0.062 -5.88 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.366e-02 - Br- 1.366e-02 1.180e-02 -1.865 -1.928 -0.064 22.66 -Cl 8.260e-03 - Cl- 8.260e-03 7.167e-03 -2.083 -2.145 -0.062 16.67 - HCl 2.261e-10 2.310e-10 -9.646 -9.636 0.009 (0) + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.700 -45.698 0.002 28.64 -K 2.086e-02 - K+ 2.086e-02 1.808e-02 -1.681 -1.743 -0.062 7.93 -Na 1.061e-03 - Na+ 1.061e-03 9.263e-04 -2.974 -3.033 -0.059 -3.20 -O(0) 9.346e-10 - O2 4.673e-10 4.696e-10 -9.330 -9.328 0.002 27.70 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(274 K, 1 atm) + Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -42.68 -45.70 -3.02 H2 - H2O(g) -2.17 -0.00 2.17 H2O - Halite -6.73 -5.18 1.55 NaCl - O2(g) -6.66 -9.33 -2.67 O2 - Sylvite -4.66 -3.89 0.77 KCl + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 19. -Using exchange 19. Exchange assemblage after simulation 4. - -Mixture 19. - - 0.000e+00 Solution 18 Solution after simulation 4. - 1.000e+00 Solution 19 Solution after simulation 4. - 0.000e+00 Solution 20 Solution after simulation 4. +Using solution 10. 24 mM KBr, initial temp 0C +Using exchange 10. -----------------------------Exchange composition------------------------------ @@ -8817,35 +4280,31 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.602e-02 4.602e-02 9.587e-01 0.000 - NaX 1.982e-03 1.982e-03 4.130e-02 -0.059 + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.419e-02 1.419e-02 - Cl 7.792e-03 7.792e-03 - K 2.119e-02 2.119e-02 - Na 7.913e-04 7.913e-04 + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.268 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 1°C) = 1686 - Density (g/cm³) = 1.00154 - Volume (L) = 1.00072 - Viscosity (mPa s) = 1.73253 + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.198e-02 + Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.290e-08 - Temperature (°C) = 0.93 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.948e-08 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 13 (130 overall) Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -8854,81 +4313,60 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.072e-08 8.070e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.804e-08 1.563e-08 -7.744 -7.806 -0.062 -5.92 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.419e-02 - Br- 1.419e-02 1.225e-02 -1.848 -1.912 -0.064 22.62 -Cl 7.792e-03 - Cl- 7.792e-03 6.761e-03 -2.108 -2.170 -0.062 16.64 - HCl 2.136e-10 2.183e-10 -9.670 -9.661 0.009 (0) + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.762 -45.760 0.002 28.64 -K 2.119e-02 - K+ 2.119e-02 1.837e-02 -1.674 -1.736 -0.062 7.90 -Na 7.913e-04 - Na+ 7.913e-04 6.906e-04 -3.102 -3.161 -0.059 -3.23 -O(0) 9.698e-10 - O2 4.849e-10 4.873e-10 -9.314 -9.312 0.002 27.65 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(274 K, 1 atm) + Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -42.74 -45.76 -3.02 H2 - H2O(g) -2.18 -0.00 2.18 H2O - Halite -6.88 -5.33 1.55 NaCl - O2(g) -6.64 -9.31 -2.67 O2 - Sylvite -4.68 -3.91 0.77 KCl + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 20. -Using exchange 20. Exchange assemblage after simulation 4. - -Mixture 20. - - 0.000e+00 Solution 19 Solution after simulation 4. - 1.000e+00 Solution 20 Solution after simulation 4. - 0.000e+00 Solution 21 Solution after simulation 4. - ------------------------------Exchange composition------------------------------ +WARNING: +Calculating implicit transport: 10 (mobile) cells, 1 shifts, 56 mixruns, max. mixf = 3. -X 4.800e-02 mol - Equiv- Equivalent Log - Species Moles alents Fraction Gamma +Transport step 1. Multicomponent diffusion run 56. - KX 4.654e-02 4.654e-02 9.696e-01 0.000 - NaX 1.459e-03 1.459e-03 3.040e-02 -0.059 +Using solution 0. Solution after simulation 6. -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.468e-02 1.468e-02 - Cl 7.364e-03 7.364e-03 - K 2.146e-02 2.146e-02 - Na 5.832e-04 5.832e-04 + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.294 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 1°C) = 1683 - Density (g/cm³) = 1.00155 - Volume (L) = 1.00074 - Viscosity (mPa s) = 1.74572 + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.205e-02 + Ionic strength (mol/kgw) = 2.400e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.328e-08 - Temperature (°C) = 0.70 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.947e-08 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -8937,44 +4375,39 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.073e-08 8.070e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.765e-08 1.529e-08 -7.753 -7.816 -0.062 -5.95 - H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Br 1.468e-02 - Br- 1.468e-02 1.268e-02 -1.833 -1.897 -0.064 22.59 -Cl 7.364e-03 - Cl- 7.364e-03 6.389e-03 -2.133 -2.195 -0.062 16.61 - HCl 2.021e-10 2.065e-10 -9.694 -9.685 0.009 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.812 -45.810 0.002 28.64 -K 2.146e-02 - K+ 2.146e-02 1.860e-02 -1.668 -1.730 -0.062 7.89 -Na 5.832e-04 - Na+ 5.832e-04 5.089e-04 -3.234 -3.293 -0.059 -3.26 -O(0) 1.002e-09 - O2 5.012e-10 5.037e-10 -9.300 -9.298 0.002 27.61 + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(297 K, 1 atm) - H2(g) -42.80 -45.81 -3.01 H2 - H2O(g) -2.19 -0.00 2.19 H2O - Halite -7.04 -5.49 1.55 NaCl - O2(g) -6.63 -9.30 -2.67 O2 - Sylvite -4.69 -3.92 0.77 KCl + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 21. -Using exchange 21. Exchange assemblage after simulation 4. +Using mix 1. +Using exchange 1. Exchange assemblage after simulation 6. -Mixture 21. +Mixture 1. - 0.000e+00 Solution 20 Solution after simulation 4. - 1.000e+00 Solution 21 Solution after simulation 4. - 0.000e+00 Solution 22 Solution after simulation 4. + 0.000e+00 Solution 0 Solution after simulation 6. + 1.000e+00 Solution 1 Solution after simulation 6. + 0.000e+00 Solution 2 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -8983,33 +4416,32 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.694e-02 4.694e-02 9.779e-01 0.000 - NaX 1.061e-03 1.061e-03 2.211e-02 -0.059 + NaX 4.288e-02 4.288e-02 8.933e-01 -0.063 + KX 5.119e-03 5.119e-03 1.067e-01 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.514e-02 1.514e-02 - Cl 6.976e-03 6.976e-03 - K 2.169e-02 2.169e-02 - Na 4.250e-04 4.250e-04 + Br 1.496e-03 1.496e-03 + Cl 2.204e-02 2.204e-02 + K 2.870e-03 2.870e-03 + Na 2.066e-02 2.066e-02 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.314 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 1°C) = 1681 - Density (g/cm³) = 1.00156 - Volume (L) = 1.00075 - Viscosity (mPa s) = 1.75616 + pH = 7.016 Charge balance + pe = 12.155 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 21°C) = 2563 + Density (g/cm³) = 0.99896 + Volume (L) = 1.00254 + Viscosity (mPa s) = 0.96986 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.211e-02 + Ionic strength (mol/kgw) = 2.353e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.357e-08 - Temperature (°C) = 0.53 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.946e-08 + Total alkalinity (eq/kg) = -1.698e-08 + Temperature (°C) = 21.42 + Electrical balance (eq) = 9.963e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110124e+02 @@ -9020,44 +4452,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.074e-08 8.070e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.736e-08 1.503e-08 -7.761 -7.823 -0.062 -5.98 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.514e-02 - Br- 1.514e-02 1.307e-02 -1.820 -1.884 -0.064 22.56 -Cl 6.976e-03 - Cl- 6.976e-03 6.051e-03 -2.156 -2.218 -0.062 16.59 - HCl 1.916e-10 1.958e-10 -9.718 -9.708 0.009 (0) + H+ 1.090e-07 9.632e-08 -6.963 -7.016 -0.054 0.00 + OH- 9.261e-08 7.953e-08 -7.033 -7.099 -0.066 -4.12 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.05 +Br 1.496e-03 + Br- 1.496e-03 1.280e-03 -2.825 -2.893 -0.068 24.49 +Cl 2.204e-02 + Cl- 2.204e-02 1.896e-02 -1.657 -1.722 -0.065 18.07 + HCl 6.286e-10 6.432e-10 -9.202 -9.192 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.852 -45.850 0.002 28.64 -K 2.169e-02 - K+ 2.169e-02 1.880e-02 -1.664 -1.726 -0.062 7.87 -Na 4.250e-04 - Na+ 4.250e-04 3.708e-04 -3.372 -3.431 -0.059 -3.28 -O(0) 1.032e-09 - O2 5.160e-10 5.187e-10 -9.287 -9.285 0.002 27.58 + H2 0.000e+00 0.000e+00 -41.479 -41.476 0.002 28.61 +K 2.870e-03 + K+ 2.870e-03 2.467e-03 -2.542 -2.608 -0.066 8.99 +Na 2.066e-02 + Na+ 2.066e-02 1.789e-02 -1.685 -1.747 -0.063 -1.50 +O(0) 5.031e-11 + O2 2.515e-11 2.529e-11 -10.599 -10.597 0.002 30.11 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(294 K, 1 atm) - H2(g) -42.84 -45.85 -3.01 H2 - H2O(g) -2.19 -0.00 2.19 H2O - Halite -7.20 -5.65 1.55 NaCl - O2(g) -6.62 -9.29 -2.66 O2 - Sylvite -4.71 -3.94 0.77 KCl + H2(g) -38.38 -41.48 -3.09 H2 + H2O(g) -1.60 -0.00 1.60 H2O + Halite -5.04 -3.47 1.57 NaCl + O2(g) -7.73 -10.60 -2.87 O2 + Sylvite -5.21 -4.33 0.88 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 22. -Using exchange 22. Exchange assemblage after simulation 4. +Using mix 2. +Using exchange 2. Exchange assemblage after simulation 6. -Mixture 22. +Mixture 2. - 0.000e+00 Solution 21 Solution after simulation 4. - 1.000e+00 Solution 22 Solution after simulation 4. - 0.000e+00 Solution 23 Solution after simulation 4. + 0.000e+00 Solution 1 Solution after simulation 6. + 1.000e+00 Solution 2 Solution after simulation 6. + 0.000e+00 Solution 3 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9066,33 +4498,32 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.724e-02 4.724e-02 9.841e-01 0.000 - NaX 7.634e-04 7.634e-04 1.590e-02 -0.059 + NaX 3.084e-02 3.084e-02 6.425e-01 -0.061 + KX 1.716e-02 1.716e-02 3.575e-01 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.555e-02 1.555e-02 - Cl 6.626e-03 6.626e-03 - K 2.187e-02 2.187e-02 - Na 3.063e-04 3.063e-04 + Br 4.518e-03 4.518e-03 + Cl 1.812e-02 1.812e-02 + K 8.876e-03 8.876e-03 + Na 1.376e-02 1.376e-02 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.330 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1681 - Density (g/cm³) = 1.00157 - Volume (L) = 1.00077 - Viscosity (mPa s) = 1.76432 + pH = 7.039 Charge balance + pe = 12.713 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 16°C) = 2321 + Density (g/cm³) = 1.00010 + Volume (L) = 1.00157 + Viscosity (mPa s) = 1.10528 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.218e-02 + Ionic strength (mol/kgw) = 2.264e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.380e-08 - Temperature (°C) = 0.39 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.946e-08 + Total alkalinity (eq/kg) = -4.020e-08 + Temperature (°C) = 16.15 + Electrical balance (eq) = 1.004e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110124e+02 @@ -9103,44 +4534,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.074e-08 8.070e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.713e-08 1.483e-08 -7.766 -7.829 -0.063 -6.00 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.555e-02 - Br- 1.555e-02 1.343e-02 -1.808 -1.872 -0.064 22.54 -Cl 6.626e-03 - Cl- 6.626e-03 5.746e-03 -2.179 -2.241 -0.062 16.58 - HCl 1.821e-10 1.861e-10 -9.740 -9.730 0.009 (0) + H+ 1.031e-07 9.135e-08 -6.987 -7.039 -0.052 0.00 + OH- 6.338e-08 5.463e-08 -7.198 -7.263 -0.065 -4.42 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 +Br 4.518e-03 + Br- 4.518e-03 3.882e-03 -2.345 -2.411 -0.066 24.17 +Cl 1.812e-02 + Cl- 1.812e-02 1.565e-02 -1.742 -1.806 -0.064 17.84 + HCl 5.088e-10 5.202e-10 -9.293 -9.284 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.883 -45.881 0.002 28.64 -K 2.187e-02 - K+ 2.187e-02 1.895e-02 -1.660 -1.722 -0.062 7.86 -Na 3.063e-04 - Na+ 3.063e-04 2.672e-04 -3.514 -3.573 -0.059 -3.30 -O(0) 1.059e-09 - O2 5.295e-10 5.322e-10 -9.276 -9.274 0.002 27.56 + H2 0.000e+00 0.000e+00 -42.617 -42.614 0.002 28.62 +K 8.876e-03 + K+ 8.876e-03 7.657e-03 -2.052 -2.116 -0.064 8.78 +Na 1.376e-02 + Na+ 1.376e-02 1.196e-02 -1.861 -1.922 -0.061 -1.84 +O(0) 1.592e-10 + O2 7.962e-11 8.003e-11 -10.099 -10.097 0.002 29.62 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(289 K, 1 atm) - H2(g) -42.87 -45.88 -3.01 H2 - H2O(g) -2.20 -0.00 2.20 H2O - Halite -7.36 -5.81 1.55 NaCl - O2(g) -6.61 -9.27 -2.66 O2 - Sylvite -4.73 -3.96 0.77 KCl + H2(g) -39.54 -42.61 -3.08 H2 + H2O(g) -1.74 -0.00 1.74 H2O + Halite -5.29 -3.73 1.56 NaCl + O2(g) -7.27 -10.10 -2.82 O2 + Sylvite -4.78 -3.92 0.85 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 23. -Using exchange 23. Exchange assemblage after simulation 4. +Using mix 3. +Using exchange 3. Exchange assemblage after simulation 6. -Mixture 23. +Mixture 3. - 0.000e+00 Solution 22 Solution after simulation 4. - 1.000e+00 Solution 23 Solution after simulation 4. - 0.000e+00 Solution 24 Solution after simulation 4. + 0.000e+00 Solution 2 Solution after simulation 6. + 1.000e+00 Solution 3 Solution after simulation 6. + 0.000e+00 Solution 4 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9149,35 +4580,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.746e-02 4.746e-02 9.887e-01 0.000 - NaX 5.434e-04 5.434e-04 1.132e-02 -0.059 + KX 3.025e-02 3.025e-02 6.301e-01 0.000 + NaX 1.775e-02 1.775e-02 3.699e-01 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.593e-02 1.593e-02 - Cl 6.314e-03 6.314e-03 - K 2.202e-02 2.202e-02 - Na 2.185e-04 2.185e-04 + Br 7.621e-03 7.621e-03 + Cl 1.437e-02 1.437e-02 + K 1.458e-02 1.458e-02 + Na 7.407e-03 7.407e-03 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.343 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1682 - Density (g/cm³) = 1.00158 - Volume (L) = 1.00078 - Viscosity (mPa s) = 1.77059 + pH = 7.052 Charge balance + pe = 13.230 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 11°C) = 2101 + Density (g/cm³) = 1.00093 + Volume (L) = 1.00093 + Viscosity (mPa s) = 1.27129 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.224e-02 + Ionic strength (mol/kgw) = 2.199e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.396e-08 - Temperature (°C) = 0.29 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.945e-08 + Total alkalinity (eq/kg) = -5.872e-08 + Temperature (°C) = 10.95 + Electrical balance (eq) = 9.946e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9186,44 +4616,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.075e-08 8.069e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.696e-08 1.468e-08 -7.771 -7.833 -0.063 -6.01 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.593e-02 - Br- 1.593e-02 1.375e-02 -1.798 -1.862 -0.064 22.53 -Cl 6.314e-03 - Cl- 6.314e-03 5.475e-03 -2.200 -2.262 -0.062 16.56 - HCl 1.736e-10 1.774e-10 -9.760 -9.751 0.009 (0) + H+ 9.996e-08 8.878e-08 -7.000 -7.052 -0.052 0.00 + OH- 4.165e-08 3.600e-08 -7.380 -7.444 -0.063 -4.81 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 7.621e-03 + Br- 7.621e-03 6.568e-03 -2.118 -2.183 -0.065 23.75 +Cl 1.437e-02 + Cl- 1.437e-02 1.244e-02 -1.843 -1.905 -0.063 17.53 + HCl 4.064e-10 4.153e-10 -9.391 -9.382 0.009 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.908 -45.906 0.002 28.64 -K 2.202e-02 - K+ 2.202e-02 1.908e-02 -1.657 -1.719 -0.062 7.86 -Na 2.185e-04 - Na+ 2.185e-04 1.906e-04 -3.661 -3.720 -0.059 -3.31 -O(0) 1.083e-09 - O2 5.416e-10 5.443e-10 -9.266 -9.264 0.002 27.54 + H2 0.000e+00 0.000e+00 -43.652 -43.650 0.002 28.62 +K 1.458e-02 + K+ 1.458e-02 1.262e-02 -1.836 -1.899 -0.063 8.53 +Na 7.407e-03 + Na+ 7.407e-03 6.452e-03 -2.130 -2.190 -0.060 -2.23 +O(0) 2.879e-10 + O2 1.440e-10 1.447e-10 -9.842 -9.840 0.002 29.06 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(284 K, 1 atm) - H2(g) -42.89 -45.91 -3.01 H2 - H2O(g) -2.20 -0.00 2.20 H2O - Halite -7.53 -5.98 1.55 NaCl - O2(g) -6.60 -9.26 -2.66 O2 - Sylvite -4.75 -3.98 0.77 KCl + H2(g) -40.59 -43.65 -3.06 H2 + H2O(g) -1.88 -0.00 1.88 H2O + Halite -5.65 -4.10 1.56 NaCl + O2(g) -7.06 -9.84 -2.77 O2 + Sylvite -4.63 -3.80 0.83 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 24. -Using exchange 24. Exchange assemblage after simulation 4. +Using mix 4. +Using exchange 4. Exchange assemblage after simulation 6. -Mixture 24. +Mixture 4. - 0.000e+00 Solution 23 Solution after simulation 4. - 1.000e+00 Solution 24 Solution after simulation 4. - 0.000e+00 Solution 25 Solution after simulation 4. + 0.000e+00 Solution 3 Solution after simulation 6. + 1.000e+00 Solution 4 Solution after simulation 6. + 0.000e+00 Solution 5 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9232,35 +4662,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.762e-02 4.762e-02 9.920e-01 0.000 - NaX 3.832e-04 3.832e-04 7.982e-03 -0.059 + KX 4.013e-02 4.013e-02 8.359e-01 0.000 + NaX 7.874e-03 7.874e-03 1.641e-01 -0.059 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.626e-02 1.626e-02 - Cl 6.041e-03 6.041e-03 - K 2.215e-02 2.215e-02 - Na 1.544e-04 1.544e-04 + Br 1.083e-02 1.083e-02 + Cl 1.100e-02 1.100e-02 + K 1.866e-02 1.866e-02 + Na 3.173e-03 3.173e-03 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.353 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1683 - Density (g/cm³) = 1.00160 - Volume (L) = 1.00079 - Viscosity (mPa s) = 1.77534 + pH = 7.058 Charge balance + pe = 13.682 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 7°C) = 1928 + Density (g/cm³) = 1.00139 + Volume (L) = 1.00067 + Viscosity (mPa s) = 1.44790 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.230e-02 + Ionic strength (mol/kgw) = 2.184e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.409e-08 - Temperature (°C) = 0.21 - Pressure (atm) = 1.00 + Total alkalinity (eq/kg) = -7.033e-08 + Temperature (°C) = 6.50 Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9269,44 +4698,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.075e-08 8.069e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.683e-08 1.457e-08 -7.774 -7.837 -0.063 -6.03 - H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.626e-02 - Br- 1.626e-02 1.403e-02 -1.789 -1.853 -0.064 22.52 -Cl 6.041e-03 - Cl- 6.041e-03 5.238e-03 -2.219 -2.281 -0.062 16.55 - HCl 1.662e-10 1.698e-10 -9.779 -9.770 0.009 (0) + H+ 9.832e-08 8.741e-08 -7.007 -7.058 -0.051 0.00 + OH- 2.830e-08 2.450e-08 -7.548 -7.611 -0.063 -5.24 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 1.083e-02 + Br- 1.083e-02 9.349e-03 -1.965 -2.029 -0.064 23.32 +Cl 1.100e-02 + Cl- 1.100e-02 9.542e-03 -1.958 -2.020 -0.062 17.19 + HCl 3.155e-10 3.223e-10 -9.501 -9.492 0.009 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.927 -45.925 0.002 28.65 -K 2.215e-02 - K+ 2.215e-02 1.918e-02 -1.655 -1.717 -0.062 7.85 -Na 1.544e-04 - Na+ 1.544e-04 1.346e-04 -3.811 -3.871 -0.059 -3.32 -O(0) 1.104e-09 - O2 5.521e-10 5.550e-10 -9.258 -9.256 0.002 27.53 + H2 0.000e+00 0.000e+00 -44.548 -44.546 0.002 28.63 +K 1.866e-02 + K+ 1.866e-02 1.617e-02 -1.729 -1.791 -0.062 8.28 +Na 3.173e-03 + Na+ 3.173e-03 2.767e-03 -2.499 -2.558 -0.059 -2.63 +O(0) 4.412e-10 + O2 2.206e-10 2.217e-10 -9.656 -9.654 0.002 28.50 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(279 K, 1 atm) - H2(g) -42.91 -45.93 -3.01 H2 - H2O(g) -2.20 -0.00 2.20 H2O - Halite -7.70 -6.15 1.55 NaCl - O2(g) -6.59 -9.26 -2.66 O2 - Sylvite -4.76 -4.00 0.76 KCl + H2(g) -41.50 -44.55 -3.04 H2 + H2O(g) -2.01 -0.00 2.01 H2O + Halite -6.13 -4.58 1.55 NaCl + O2(g) -6.92 -9.65 -2.73 O2 + Sylvite -4.61 -3.81 0.80 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 25. -Using exchange 25. Exchange assemblage after simulation 4. +Using mix 5. +Using exchange 5. Exchange assemblage after simulation 6. -Mixture 25. +Mixture 5. - 0.000e+00 Solution 24 Solution after simulation 4. - 1.000e+00 Solution 25 Solution after simulation 4. - 0.000e+00 Solution 26 Solution after simulation 4. + 0.000e+00 Solution 4 Solution after simulation 6. + 1.000e+00 Solution 5 Solution after simulation 6. + 0.000e+00 Solution 6 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9315,35 +4744,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.773e-02 4.773e-02 9.944e-01 0.000 - NaX 2.681e-04 2.681e-04 5.586e-03 -0.059 + KX 4.519e-02 4.519e-02 9.414e-01 0.000 + NaX 2.810e-03 2.810e-03 5.855e-02 -0.059 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.655e-02 1.655e-02 - Cl 5.807e-03 5.807e-03 - K 2.224e-02 2.224e-02 - Na 1.082e-04 1.082e-04 + Br 1.401e-02 1.401e-02 + Cl 8.098e-03 8.098e-03 + K 2.098e-02 2.098e-02 + Na 1.130e-03 1.130e-03 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.360 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1685 - Density (g/cm³) = 1.00161 - Volume (L) = 1.00079 - Viscosity (mPa s) = 1.77888 + pH = 7.063 Charge balance + pe = 14.015 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 3°C) = 1819 + Density (g/cm³) = 1.00160 + Volume (L) = 1.00066 + Viscosity (mPa s) = 1.59878 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.235e-02 + Ionic strength (mol/kgw) = 2.211e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.418e-08 - Temperature (°C) = 0.15 - Pressure (atm) = 1.00 + Total alkalinity (eq/kg) = -7.635e-08 + Temperature (°C) = 3.34 Electrical balance (eq) = 9.944e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9352,44 +4780,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.076e-08 8.069e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.674e-08 1.449e-08 -7.776 -7.839 -0.063 -6.03 + H+ 9.737e-08 8.656e-08 -7.012 -7.063 -0.051 0.00 + OH- 2.126e-08 1.840e-08 -7.673 -7.735 -0.063 -5.60 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.655e-02 - Br- 1.655e-02 1.428e-02 -1.781 -1.845 -0.064 22.51 -Cl 5.807e-03 - Cl- 5.807e-03 5.034e-03 -2.236 -2.298 -0.062 16.55 - HCl 1.597e-10 1.633e-10 -9.797 -9.787 0.010 (0) +Br 1.401e-02 + Br- 1.401e-02 1.209e-02 -1.853 -1.917 -0.064 22.94 +Cl 8.098e-03 + Cl- 8.098e-03 7.020e-03 -2.092 -2.154 -0.062 16.90 + HCl 2.343e-10 2.395e-10 -9.630 -9.621 0.009 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.942 -45.940 0.002 28.65 -K 2.224e-02 - K+ 2.224e-02 1.927e-02 -1.653 -1.715 -0.062 7.85 -Na 1.082e-04 - Na+ 1.082e-04 9.439e-05 -3.966 -4.025 -0.059 -3.33 -O(0) 1.122e-09 - O2 5.612e-10 5.641e-10 -9.251 -9.249 0.002 27.51 + H2 0.000e+00 0.000e+00 -45.207 -45.205 0.002 28.64 +K 2.098e-02 + K+ 2.098e-02 1.817e-02 -1.678 -1.741 -0.062 8.08 +Na 1.130e-03 + Na+ 1.130e-03 9.857e-04 -2.947 -3.006 -0.059 -2.95 +O(0) 6.194e-10 + O2 3.097e-10 3.113e-10 -9.509 -9.507 0.002 28.04 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(276 K, 1 atm) - H2(g) -42.93 -45.94 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -7.87 -6.32 1.55 NaCl - O2(g) -6.59 -9.25 -2.66 O2 - Sylvite -4.78 -4.01 0.76 KCl + H2(g) -42.18 -45.21 -3.03 H2 + H2O(g) -2.11 -0.00 2.11 H2O + Halite -6.71 -5.16 1.55 NaCl + O2(g) -6.81 -9.51 -2.70 O2 + Sylvite -4.68 -3.89 0.78 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 26. -Using exchange 26. Exchange assemblage after simulation 4. +Using mix 6. +Using exchange 6. Exchange assemblage after simulation 6. -Mixture 26. +Mixture 6. - 0.000e+00 Solution 25 Solution after simulation 4. - 1.000e+00 Solution 26 Solution after simulation 4. - 0.000e+00 Solution 27 Solution after simulation 4. + 0.000e+00 Solution 5 Solution after simulation 6. + 1.000e+00 Solution 6 Solution after simulation 6. + 0.000e+00 Solution 7 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9398,35 +4826,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.781e-02 4.781e-02 9.961e-01 0.000 - NaX 1.870e-04 1.870e-04 3.896e-03 -0.059 + KX 4.713e-02 4.713e-02 9.819e-01 0.000 + NaX 8.677e-04 8.677e-04 1.808e-02 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.679e-02 1.679e-02 - Cl 5.612e-03 5.612e-03 - K 2.232e-02 2.232e-02 - Na 7.562e-05 7.562e-05 + Br 1.686e-02 1.686e-02 + Cl 5.701e-03 5.701e-03 + K 2.221e-02 2.221e-02 + Na 3.538e-04 3.538e-04 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.366 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1687 - Density (g/cm³) = 1.00162 - Volume (L) = 1.00080 - Viscosity (mPa s) = 1.78146 + pH = 7.064 Charge balance + pe = 14.222 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 2°C) = 1769 + Density (g/cm³) = 1.00169 + Volume (L) = 1.00073 + Viscosity (mPa s) = 1.69862 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.240e-02 + Ionic strength (mol/kgw) = 2.256e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.425e-08 - Temperature (°C) = 0.11 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.944e-08 + Total alkalinity (eq/kg) = -7.938e-08 + Temperature (°C) = 1.50 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9435,44 +4862,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.076e-08 8.069e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.667e-08 1.443e-08 -7.778 -7.841 -0.063 -6.04 + H+ 9.709e-08 8.627e-08 -7.013 -7.064 -0.051 0.00 + OH- 1.788e-08 1.546e-08 -7.748 -7.811 -0.063 -5.84 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.679e-02 - Br- 1.679e-02 1.448e-02 -1.775 -1.839 -0.064 22.50 -Cl 5.612e-03 - Cl- 5.612e-03 4.864e-03 -2.251 -2.313 -0.062 16.54 - HCl 1.544e-10 1.578e-10 -9.811 -9.802 0.010 (0) +Br 1.686e-02 + Br- 1.686e-02 1.454e-02 -1.773 -1.838 -0.064 22.70 +Cl 5.701e-03 + Cl- 5.701e-03 4.938e-03 -2.244 -2.306 -0.062 16.70 + HCl 1.661e-10 1.698e-10 -9.780 -9.770 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.953 -45.951 0.002 28.65 -K 2.232e-02 - K+ 2.232e-02 1.933e-02 -1.651 -1.714 -0.062 7.84 -Na 7.562e-05 - Na+ 7.562e-05 6.594e-05 -4.121 -4.181 -0.059 -3.33 -O(0) 1.138e-09 - O2 5.689e-10 5.718e-10 -9.245 -9.243 0.002 27.51 + H2 0.000e+00 0.000e+00 -45.615 -45.612 0.002 28.64 +K 2.221e-02 + K+ 2.221e-02 1.922e-02 -1.653 -1.716 -0.063 7.95 +Na 3.538e-04 + Na+ 3.538e-04 3.083e-04 -3.451 -3.511 -0.060 -3.16 +O(0) 8.151e-10 + O2 4.076e-10 4.097e-10 -9.390 -9.388 0.002 27.75 ------------------------------Saturation indices------------------------------- - Phase SI** log IAP log K(273 K, 1 atm) + Phase SI** log IAP log K(274 K, 1 atm) - H2(g) -42.94 -45.95 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -8.04 -6.49 1.55 NaCl - O2(g) -6.58 -9.24 -2.66 O2 - Sylvite -4.79 -4.03 0.76 KCl + H2(g) -42.59 -45.61 -3.02 H2 + H2O(g) -2.16 -0.00 2.16 H2O + Halite -7.37 -5.82 1.55 NaCl + O2(g) -6.71 -9.39 -2.68 O2 + Sylvite -4.80 -4.02 0.77 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 27. -Using exchange 27. Exchange assemblage after simulation 4. +Using mix 7. +Using exchange 7. Exchange assemblage after simulation 6. -Mixture 27. +Mixture 7. - 0.000e+00 Solution 26 Solution after simulation 4. - 1.000e+00 Solution 27 Solution after simulation 4. - 0.000e+00 Solution 28 Solution after simulation 4. + 0.000e+00 Solution 6 Solution after simulation 6. + 1.000e+00 Solution 7 Solution after simulation 6. + 0.000e+00 Solution 8 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9481,35 +4908,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.787e-02 4.787e-02 9.973e-01 0.000 - NaX 1.312e-04 1.312e-04 2.734e-03 -0.060 + KX 4.776e-02 4.776e-02 9.949e-01 0.000 + NaX 2.446e-04 2.446e-04 5.096e-03 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.698e-02 1.698e-02 - Cl 5.455e-03 5.455e-03 - K 2.238e-02 2.238e-02 - Na 5.313e-05 5.313e-05 + Br 1.913e-02 1.913e-02 + Cl 3.862e-03 3.862e-03 + K 2.289e-02 2.289e-02 + Na 1.014e-04 1.014e-04 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.370 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1688 - Density (g/cm³) = 1.00162 + pH = 7.064 Charge balance + pe = 14.334 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1759 + Density (g/cm³) = 1.00176 Volume (L) = 1.00080 - Viscosity (mPa s) = 1.78330 + Viscosity (mPa s) = 1.75105 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.244e-02 + Ionic strength (mol/kgw) = 2.299e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.429e-08 - Temperature (°C) = 0.08 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.944e-08 + Total alkalinity (eq/kg) = -8.102e-08 + Temperature (°C) = 0.60 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9518,44 +4944,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.077e-08 8.068e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.662e-08 1.438e-08 -7.779 -7.842 -0.063 -6.04 + H+ 9.728e-08 8.638e-08 -7.012 -7.064 -0.052 0.00 + OH- 1.637e-08 1.415e-08 -7.786 -7.849 -0.064 -5.97 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.698e-02 - Br- 1.698e-02 1.465e-02 -1.770 -1.834 -0.064 22.50 -Cl 5.455e-03 - Cl- 5.455e-03 4.728e-03 -2.263 -2.325 -0.062 16.54 - HCl 1.501e-10 1.534e-10 -9.824 -9.814 0.010 (0) +Br 1.913e-02 + Br- 1.913e-02 1.648e-02 -1.718 -1.783 -0.065 22.57 +Cl 3.862e-03 + Cl- 3.862e-03 3.342e-03 -2.413 -2.476 -0.063 16.60 + HCl 1.131e-10 1.157e-10 -9.946 -9.937 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.961 -45.959 0.002 28.65 -K 2.238e-02 - K+ 2.238e-02 1.938e-02 -1.650 -1.713 -0.062 7.84 -Na 5.313e-05 - Na+ 5.313e-05 4.632e-05 -4.275 -4.334 -0.060 -3.34 -O(0) 1.150e-09 - O2 5.750e-10 5.779e-10 -9.240 -9.238 0.002 27.50 + H2 0.000e+00 0.000e+00 -45.834 -45.831 0.002 28.64 +K 2.289e-02 + K+ 2.289e-02 1.979e-02 -1.640 -1.704 -0.063 7.88 +Na 1.014e-04 + Na+ 1.014e-04 8.826e-05 -3.994 -4.054 -0.060 -3.27 +O(0) 1.013e-09 + O2 5.067e-10 5.094e-10 -9.295 -9.293 0.002 27.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -42.95 -45.96 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -8.21 -6.66 1.55 NaCl - O2(g) -6.58 -9.24 -2.66 O2 - Sylvite -4.80 -4.04 0.76 KCl + H2(g) -42.82 -45.83 -3.01 H2 + H2O(g) -2.19 -0.00 2.19 H2O + Halite -8.08 -6.53 1.55 NaCl + O2(g) -6.63 -9.29 -2.67 O2 + Sylvite -4.95 -4.18 0.77 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 28. -Using exchange 28. Exchange assemblage after simulation 4. +Using mix 8. +Using exchange 8. Exchange assemblage after simulation 6. -Mixture 28. +Mixture 8. - 0.000e+00 Solution 27 Solution after simulation 4. - 1.000e+00 Solution 28 Solution after simulation 4. - 0.000e+00 Solution 29 Solution after simulation 4. + 0.000e+00 Solution 7 Solution after simulation 6. + 1.000e+00 Solution 8 Solution after simulation 6. + 0.000e+00 Solution 9 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9564,35 +4990,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.791e-02 4.791e-02 9.980e-01 0.000 - NaX 9.436e-05 9.436e-05 1.966e-03 -0.060 + KX 4.794e-02 4.794e-02 9.986e-01 0.000 + NaX 6.490e-05 6.490e-05 1.352e-03 -0.060 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.713e-02 1.713e-02 - Cl 5.337e-03 5.337e-03 - K 2.243e-02 2.243e-02 - Na 3.825e-05 3.825e-05 + Br 2.075e-02 2.075e-02 + Cl 2.570e-03 2.570e-03 + K 2.329e-02 2.329e-02 + Na 2.724e-05 2.724e-05 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.373 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1689 - Density (g/cm³) = 1.00163 - Volume (L) = 1.00081 - Viscosity (mPa s) = 1.78454 + pH = 7.062 Charge balance + pe = 14.391 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1764 + Density (g/cm³) = 1.00182 + Volume (L) = 1.00084 + Viscosity (mPa s) = 1.77408 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.246e-02 + Ionic strength (mol/kgw) = 2.332e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.433e-08 - Temperature (°C) = 0.06 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.944e-08 + Total alkalinity (eq/kg) = -8.198e-08 + Temperature (°C) = 0.22 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9601,44 +5026,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.077e-08 8.068e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.659e-08 1.435e-08 -7.780 -7.843 -0.063 -6.05 + H+ 9.764e-08 8.665e-08 -7.010 -7.062 -0.052 0.00 + OH- 1.573e-08 1.358e-08 -7.803 -7.867 -0.064 -6.02 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.713e-02 - Br- 1.713e-02 1.477e-02 -1.766 -1.831 -0.064 22.49 -Cl 5.337e-03 - Cl- 5.337e-03 4.626e-03 -2.273 -2.335 -0.062 16.54 - HCl 1.468e-10 1.501e-10 -9.833 -9.824 0.010 (0) +Br 2.075e-02 + Br- 2.075e-02 1.786e-02 -1.683 -1.748 -0.065 22.52 +Cl 2.570e-03 + Cl- 2.570e-03 2.222e-03 -2.590 -2.653 -0.063 16.56 + HCl 7.561e-11 7.735e-11 -10.121 -10.112 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.967 -45.965 0.002 28.65 -K 2.243e-02 - K+ 2.243e-02 1.942e-02 -1.649 -1.712 -0.063 7.84 -Na 3.825e-05 - Na+ 3.825e-05 3.335e-05 -4.417 -4.477 -0.060 -3.34 -O(0) 1.159e-09 - O2 5.795e-10 5.826e-10 -9.237 -9.235 0.002 27.50 + H2 0.000e+00 0.000e+00 -45.942 -45.940 0.002 28.65 +K 2.329e-02 + K+ 2.329e-02 2.012e-02 -1.633 -1.696 -0.064 7.85 +Na 2.724e-05 + Na+ 2.724e-05 2.370e-05 -4.565 -4.625 -0.060 -3.31 +O(0) 1.193e-09 + O2 5.966e-10 5.998e-10 -9.224 -9.222 0.002 27.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -42.95 -45.96 -3.01 H2 - H2O(g) -2.21 -0.00 2.21 H2O - Halite -8.36 -6.81 1.55 NaCl - O2(g) -6.58 -9.23 -2.66 O2 - Sylvite -4.81 -4.05 0.76 KCl + H2(g) -42.93 -45.94 -3.01 H2 + H2O(g) -2.20 -0.00 2.20 H2O + Halite -8.83 -7.28 1.55 NaCl + O2(g) -6.56 -9.22 -2.66 O2 + Sylvite -5.11 -4.35 0.77 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 29. -Using exchange 29. Exchange assemblage after simulation 4. +Using mix 9. +Using exchange 9. Exchange assemblage after simulation 6. -Mixture 29. +Mixture 9. - 0.000e+00 Solution 28 Solution after simulation 4. - 1.000e+00 Solution 29 Solution after simulation 4. - 0.000e+00 Solution 30 Solution after simulation 4. + 0.000e+00 Solution 8 Solution after simulation 6. + 1.000e+00 Solution 9 Solution after simulation 6. + 0.000e+00 Solution 10 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9647,35 +5072,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.793e-02 4.793e-02 9.985e-01 0.000 - NaX 7.208e-05 7.208e-05 1.502e-03 -0.060 + KX 4.798e-02 4.798e-02 9.997e-01 0.000 + NaX 1.662e-05 1.662e-05 3.462e-04 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.722e-02 1.722e-02 - Cl 5.259e-03 5.259e-03 - K 2.245e-02 2.245e-02 - Na 2.924e-05 2.924e-05 + Br 2.177e-02 2.177e-02 + Cl 1.765e-03 1.765e-03 + K 2.352e-02 2.352e-02 + Na 7.034e-06 7.034e-06 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.375 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1690 - Density (g/cm³) = 1.00163 - Volume (L) = 1.00081 - Viscosity (mPa s) = 1.78531 + pH = 7.061 Charge balance + pe = 14.419 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1773 + Density (g/cm³) = 1.00186 + Volume (L) = 1.00086 + Viscosity (mPa s) = 1.78288 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.248e-02 + Ionic strength (mol/kgw) = 2.353e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.435e-08 - Temperature (°C) = 0.05 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.944e-08 + Total alkalinity (eq/kg) = -8.253e-08 + Temperature (°C) = 0.08 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9684,44 +5108,44 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.077e-08 8.068e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.657e-08 1.434e-08 -7.781 -7.844 -0.063 -6.05 + H+ 9.795e-08 8.690e-08 -7.009 -7.061 -0.052 0.00 + OH- 1.547e-08 1.335e-08 -7.810 -7.875 -0.064 -6.04 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.722e-02 - Br- 1.722e-02 1.486e-02 -1.764 -1.828 -0.064 22.49 -Cl 5.259e-03 - Cl- 5.259e-03 4.558e-03 -2.279 -2.341 -0.062 16.54 - HCl 1.447e-10 1.479e-10 -9.840 -9.830 0.010 (0) +Br 2.177e-02 + Br- 2.177e-02 1.872e-02 -1.662 -1.728 -0.066 22.50 +Cl 1.765e-03 + Cl- 1.765e-03 1.526e-03 -2.753 -2.817 -0.063 16.54 + HCl 5.210e-11 5.331e-11 -10.283 -10.273 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.971 -45.968 0.002 28.65 -K 2.245e-02 - K+ 2.245e-02 1.944e-02 -1.649 -1.711 -0.063 7.84 -Na 2.924e-05 - Na+ 2.924e-05 2.549e-05 -4.534 -4.594 -0.060 -3.34 -O(0) 1.165e-09 - O2 5.826e-10 5.856e-10 -9.235 -9.232 0.002 27.50 + H2 0.000e+00 0.000e+00 -45.994 -45.992 0.002 28.65 +K 2.352e-02 + K+ 2.352e-02 2.031e-02 -1.628 -1.692 -0.064 7.84 +Na 7.034e-06 + Na+ 7.034e-06 6.117e-06 -5.153 -5.213 -0.061 -3.33 +O(0) 1.331e-09 + O2 6.656e-10 6.693e-10 -9.177 -9.174 0.002 27.50 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -42.96 -45.97 -3.01 H2 + H2(g) -42.98 -45.99 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -8.48 -6.93 1.55 NaCl - O2(g) -6.57 -9.23 -2.66 O2 - Sylvite -4.82 -4.05 0.76 KCl + Halite -9.58 -8.03 1.55 NaCl + O2(g) -6.51 -9.17 -2.66 O2 + Sylvite -5.27 -4.51 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -Using mix 30. -Using exchange 30. Exchange assemblage after simulation 4. +Using mix 10. +Using exchange 10. Exchange assemblage after simulation 6. -Mixture 30. +Mixture 10. - 0.000e+00 Solution 29 Solution after simulation 4. - 1.000e+00 Solution 30 Solution after simulation 4. - 0.000e+00 Solution 31 Solution after simulation 4. + 0.000e+00 Solution 9 Solution after simulation 6. + 1.000e+00 Solution 10 Solution after simulation 6. + 0.000e+00 Solution 11 Solution after simulation 6. -----------------------------Exchange composition------------------------------ @@ -9730,35 +5154,34 @@ X 4.800e-02 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - KX 4.794e-02 4.794e-02 9.987e-01 0.000 - NaX 6.161e-05 6.161e-05 1.284e-03 -0.060 + KX 4.800e-02 4.800e-02 9.999e-01 0.000 + NaX 4.922e-06 4.922e-06 1.025e-04 -0.061 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.727e-02 1.727e-02 - Cl 5.220e-03 5.220e-03 - K 2.247e-02 2.247e-02 - Na 2.500e-05 2.500e-05 + Br 2.225e-02 2.225e-02 + Cl 1.383e-03 1.383e-03 + K 2.363e-02 2.363e-02 + Na 2.092e-06 2.092e-06 ----------------------------Description of solution---------------------------- - pH = 7.093 Charge balance - pe = 14.376 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 0°C) = 1691 - Density (g/cm³) = 1.00163 - Volume (L) = 1.00081 - Viscosity (mPa s) = 1.78567 + pH = 7.060 Charge balance + pe = 14.430 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1778 + Density (g/cm³) = 1.00188 + Volume (L) = 1.00087 + Viscosity (mPa s) = 1.78568 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.249e-02 + Ionic strength (mol/kgw) = 2.363e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -7.436e-08 - Temperature (°C) = 0.04 - Pressure (atm) = 1.00 - Electrical balance (eq) = 9.944e-08 + Total alkalinity (eq/kg) = -8.279e-08 + Temperature (°C) = 0.03 + Electrical balance (eq) = 9.945e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -9767,44 +5190,45 @@ X 4.800e-02 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.077e-08 8.068e-08 -7.042 -7.093 -0.051 0.00 - OH- 1.656e-08 1.433e-08 -7.781 -7.844 -0.063 -6.05 + H+ 9.813e-08 8.704e-08 -7.008 -7.060 -0.052 0.00 + OH- 1.538e-08 1.327e-08 -7.813 -7.877 -0.064 -6.05 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Br 1.727e-02 - Br- 1.727e-02 1.490e-02 -1.763 -1.827 -0.064 22.49 -Cl 5.220e-03 - Cl- 5.220e-03 4.523e-03 -2.282 -2.345 -0.062 16.53 - HCl 1.436e-10 1.468e-10 -9.843 -9.833 0.010 (0) +Br 2.225e-02 + Br- 2.225e-02 1.913e-02 -1.653 -1.718 -0.066 22.49 +Cl 1.383e-03 + Cl- 1.383e-03 1.195e-03 -2.859 -2.923 -0.063 16.54 + HCl 4.088e-11 4.184e-11 -10.388 -10.378 0.010 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.972 -45.970 0.002 28.65 -K 2.247e-02 - K+ 2.247e-02 1.945e-02 -1.648 -1.711 -0.063 7.84 -Na 2.500e-05 - Na+ 2.500e-05 2.180e-05 -4.602 -4.662 -0.060 -3.34 -O(0) 1.168e-09 - O2 5.841e-10 5.872e-10 -9.233 -9.231 0.002 27.50 + H2 0.000e+00 0.000e+00 -46.015 -46.012 0.002 28.65 +K 2.363e-02 + K+ 2.363e-02 2.040e-02 -1.627 -1.690 -0.064 7.84 +Na 2.092e-06 + Na+ 2.092e-06 1.819e-06 -5.680 -5.740 -0.061 -3.34 +O(0) 1.407e-09 + O2 7.033e-10 7.071e-10 -9.153 -9.151 0.002 27.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(273 K, 1 atm) - H2(g) -42.96 -45.97 -3.01 H2 + H2(g) -43.00 -46.01 -3.01 H2 H2O(g) -2.21 -0.00 2.21 H2O - Halite -8.55 -7.01 1.55 NaCl - O2(g) -6.57 -9.23 -2.66 O2 - Sylvite -4.82 -4.06 0.76 KCl + Halite -10.21 -8.66 1.55 NaCl + O2(g) -6.49 -9.15 -2.66 O2 + Sylvite -5.38 -4.61 0.76 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. -WARNING: -For balancing negative concentrations in MCD, added in total to the system: -WARNING: 6.3961e-12 moles Na. ------------------ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 5. +Reading input data for simulation 7. ------------------------------------ +------------------------------- +End of Run after 0.327 Seconds. +------------------------------- + diff --git a/src/Solution.cxx b/src/Solution.cxx index 9bf4a56ea..ea2e54da1 100644 --- a/src/Solution.cxx +++ b/src/Solution.cxx @@ -48,6 +48,7 @@ cxxSolution::cxxSolution(PHRQ_io * io) this->cb = 0.0; this->density = 1.0; this->viscosity = 1.0; + this->viscos_0 = 1.0; this->mass_water = 1.0; this->soln_vol = 1.0; this->total_alkalinity = 0.0; @@ -82,6 +83,7 @@ cxxSolution::operator =(const cxxSolution &rhs) this->total_o = rhs.total_o; this->density = rhs.density; this->viscosity = rhs.viscosity; + this->viscos_0 = rhs.viscos_0; this->cb = rhs.cb; this->mass_water = rhs.mass_water; this->soln_vol = rhs.soln_vol; diff --git a/src/Solution.h b/src/Solution.h index c4326a8a9..3e16e2894 100644 --- a/src/Solution.h +++ b/src/Solution.h @@ -51,6 +51,8 @@ class cxxSolution:public cxxNumKeyword void Set_density(LDBLE l_density) {this->density = l_density;} LDBLE Get_viscosity() const { return this->viscosity; } void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; } + LDBLE Get_viscos_0() const { return this->viscos_0; } + void Set_viscos_0(LDBLE l_viscos_0) { this->viscos_0 = l_viscos_0; } LDBLE Get_mass_water() const {return this->mass_water;} void Set_mass_water(LDBLE l_mass_water) {this->mass_water = l_mass_water;} LDBLE Get_total_alkalinity() const {return this->total_alkalinity;} @@ -134,6 +136,7 @@ class cxxSolution:public cxxNumKeyword LDBLE mass_water; LDBLE density; LDBLE viscosity; + LDBLE viscos_0; LDBLE soln_vol; LDBLE total_alkalinity; cxxNameDouble totals; diff --git a/src/global_structures.h b/src/global_structures.h index 69a7748f3..3e7cc701d 100644 --- a/src/global_structures.h +++ b/src/global_structures.h @@ -109,7 +109,7 @@ #define TRANSPORT 8 #define PHAST 9 -/* constants in mass balance */ +/* constraints in mass balance */ #define EITHER 0 #define DISSOLVE 1 #define PRECIPITATE -1 @@ -1486,7 +1486,9 @@ class spec c = 0; // charge number z = 0; - // temperature corrected free water diffusion coefficient, m2/s + // free water diffusion coefficient, m2/s + Dw = 0; + // temperature and viscosity corrected free water diffusion coefficient, m2/s Dwt = 0; // temperature factor for Dw dw_t = 0; @@ -1503,6 +1505,7 @@ class spec LDBLE lg; LDBLE c; LDBLE z; + LDBLE Dw; LDBLE Dwt; LDBLE dw_t; LDBLE dw_a_v_dif; @@ -1521,17 +1524,17 @@ class sol_D count_exch_spec = 0; // total moles of X-, max X- in transport step in sol_D[1], tk exch_total = 0, x_max = 0, tk_x = 0; - // (tk_x * viscos_0_25) / (298 * viscos_0) - viscos_f0 = 0; - // (viscos_0) / (298 * viscos) - viscos_f = 0; + // viscos_0 at I = 0 + viscos_0 = 0; + // viscosity of solution + viscos = 0; spec = NULL; spec_size = 0; } int count_spec; int count_exch_spec; LDBLE exch_total, x_max, tk_x; - LDBLE viscos_f0, viscos_f; + LDBLE viscos_0, viscos; class spec* spec; int spec_size; }; diff --git a/src/kinetics.cpp b/src/kinetics.cpp index d1158e2f5..2f6f65925 100644 --- a/src/kinetics.cpp +++ b/src/kinetics.cpp @@ -1581,7 +1581,8 @@ set_and_run(int i, int use_mix, int use_kinetics, int nsaver, sum_species(); viscos = viscosity(NULL); use.Get_solution_ptr()->Set_viscosity(viscos); - if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) + use.Get_solution_ptr()->Set_viscos_0(viscos_0); + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL && use.Get_surface_ptr()->Get_calc_viscosity()) use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); return (converge); } diff --git a/src/mainsubs.cpp b/src/mainsubs.cpp index 64d655493..27cb9ad2e 100644 --- a/src/mainsubs.cpp +++ b/src/mainsubs.cpp @@ -438,6 +438,7 @@ initial_solutions(int print) sum_species(); viscos = viscosity(NULL); use.Get_solution_ptr()->Set_viscosity(viscos); + use.Get_solution_ptr()->Set_viscos_0(viscos_0); if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); add_isotopes(solution_ref); @@ -1267,6 +1268,7 @@ xsolution_save(int n_user) // the subroutine is called at the start of a new simulation, and the following 2 go wrong since s_x is not updated temp_solution.Set_density(density_x); temp_solution.Set_viscosity(viscos); + temp_solution.Set_viscos_0(viscos_0); temp_solution.Set_total_h(total_h_x); temp_solution.Set_total_o(total_o_x); temp_solution.Set_cb(cb_x); /* cb_x does not include surface charge after sum_species */ diff --git a/src/transport.cpp b/src/transport.cpp index 4f84778c8..28b1790e1 100644 --- a/src/transport.cpp +++ b/src/transport.cpp @@ -125,8 +125,8 @@ transport(void) sol_D[i].count_exch_spec = 0; sol_D[i].exch_total = 0; sol_D[i].x_max = 0; - sol_D[i].viscos_f0 = 1.0; - sol_D[i].viscos_f = 1.0; + sol_D[i].viscos_0 = viscos_0_25; + sol_D[i].viscos = viscos_0_25; sol_D[i].tk_x = 298.15; sol_D[i].spec = NULL; sol_D[i].spec_size = 0; @@ -1544,13 +1544,13 @@ init_heat_mix(int l_nmix) /* * Check for need to model thermal diffusion... */ - if (heat_diffc <= diffc && !implicit) + if (heat_diffc <= diffc && !multi_Dflag) return (0); if (count_cells < 2) return (0); l_heat_nmix = 0; - if (implicit) + if (multi_Dflag) l_diffc = heat_diffc; else l_diffc = heat_diffc - diffc_tr; @@ -1653,24 +1653,21 @@ init_heat_mix(int l_nmix) { if (implicit) { - LDBLE viscos_f; - l_heat_nmix = l_nmix; for (i = 1; i <= count_cells + 1; i++) { - heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix; /* for implicit, m[i] has mixf with higher cell */ - if (print_viscosity) - { - viscos_f = sol_D[i - 1].viscos_f * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15); - viscos_f += sol_D[i].viscos_f * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15); - heat_mix_array[i - 1] *= (viscos_f / 2); - } + heat_mix_array[i - 1] = heat_mix_array[i] / l_nmix; /* for implicit, m[i] has mixf with higher cell */ + //heat_mix_array[i - 1] *= viscos_0_25 / ((sol_D[i - 1].viscos_0 + sol_D[i].viscos_0) / 2); // 10/14/24: done in diffuse implicit } } else { l_heat_nmix = 1 + (int)floor(3.0 * maxmix); for (i = 1; i <= count_cells + 1; i++) + { heat_mix_array[i] /= l_heat_nmix; + if (multi_Dflag && nmix >= 2) // apptxx + heat_mix_array[i] /= l_nmix; + } } } @@ -1683,6 +1680,7 @@ heat_mix(int l_heat_nmix) /* ---------------------------------------------------------------------- */ { int i, j; + LDBLE viscos_f = 1, viscos_f1 = 1; for (i = 1; i <= count_cells; i++) temp1[i] = Utilities::Rxn_find(Rxn_solution_map, i)->Get_tc(); @@ -1693,9 +1691,16 @@ heat_mix(int l_heat_nmix) for (i = 1; i <= l_heat_nmix; i++) { for (j = 1; j <= count_cells; j++) + { + if (multi_Dflag) + { + viscos_f = viscos_0_25 / sol_D[j].viscos_0; + viscos_f1 = viscos_0_25 / sol_D[j + 1].viscos_0; + } temp2[j] = - heat_mix_array[j] * temp1[j - 1] + heat_mix_array[j + 1] * temp1[j + 1] + - (1 - heat_mix_array[j] - heat_mix_array[j + 1]) * temp1[j]; + heat_mix_array[j] * viscos_f * temp1[j - 1] + heat_mix_array[j + 1] * viscos_f1 * temp1[j + 1] + + (1 - heat_mix_array[j] * viscos_f - heat_mix_array[j + 1] * viscos_f1) * temp1[j]; + } for (j = 1; j <= count_cells; j++) temp1[j] = temp2[j]; } @@ -1835,9 +1840,9 @@ fill_spec(int l_cell_no, int ref_cell) const char * name; class species *s_ptr, *s_ptr2; class master *master_ptr; - LDBLE dum, dum2; + LDBLE dum, dum2, l_tk_x; LDBLE lm; - LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos_il_f, viscos; + LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos, viscos_0; bool x_max_done = false; std::set loc_spec_names; @@ -1874,6 +1879,7 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[l_cell_no].spec[i].lg = -0.04; sol_D[l_cell_no].spec[i].c = 0.0; sol_D[l_cell_no].spec[i].z = 0.0; + sol_D[l_cell_no].spec[i].Dw = 0.0; sol_D[l_cell_no].spec[i].Dwt = 0.0; sol_D[l_cell_no].spec[i].dw_t = 0.0; sol_D[l_cell_no].spec[i].dw_a_v_dif = 0.0; @@ -1881,9 +1887,9 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0; } - sol_D[l_cell_no].tk_x = tk_x; + sol_D[l_cell_no].tk_x = l_tk_x = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_tc() + 273.15; - viscos_f0 = viscos_il_f0 = viscos_f = viscos_il_f = 1.0; + viscos_f0 = viscos_il_f0 = viscos_f = 1.0; if (l_cell_no == 0) { por = cell_data[1].por; @@ -1903,15 +1909,13 @@ fill_spec(int l_cell_no, int ref_cell) por = viscos_f0 = viscos_f = 0.0; if (por_il < interlayer_Dpor_lim) - por_il = viscos_il_f0 = viscos_il_f = 0.0; + por_il = viscos_il_f0 = 0.0; /* - * correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos - * modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959 + * correct diffusion coefficient for temperature Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959 + * and viscosity, D_T = D_298 * viscos_0_298 / viscos_0_tk */ - if (print_viscosity) - viscos = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity(); - else - viscos = viscos_0; + sol_D[l_cell_no].viscos_0 = viscos_0 = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscos_0(); + sol_D[l_cell_no].viscos = viscos = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity(); /* * put temperature factor in por_factor which corrects for porous medium... */ @@ -1919,10 +1923,7 @@ fill_spec(int l_cell_no, int ref_cell) dum2 = viscos_0 / viscos; viscos_f0 *= dum; viscos_il_f0 *= dum; - sol_D[l_cell_no].viscos_f0 = dum; viscos_f *= dum2; - viscos_il_f *= dum2; - sol_D[l_cell_no].viscos_f = dum2; count_spec = count_exch_spec = 0; /* @@ -1945,14 +1946,8 @@ fill_spec(int l_cell_no, int ref_cell) if (s_ptr->type > HPLUS && !(s_ptr->type == EX && interlayer_Dflag)) continue; - //if (s_ptr->type == EX && !interlayer_Dflag) - // continue; - //if (s_ptr->type == SURF) - // continue; if (i > 0 && strcmp(s_ptr->name, species_list[(size_t)i - 1].s->name) == 0) continue; - //if (s_ptr == s_h2o) - // continue; if (s_ptr->type == EX) { @@ -2011,17 +2006,19 @@ fill_spec(int l_cell_no, int ref_cell) //string_hsave(s_ptr2->name); sol_D[l_cell_no].spec[count_spec].z = s_ptr2->z; if (s_ptr2->dw == 0) - sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_il_f; + { + sol_D[l_cell_no].spec[count_spec].Dw = default_Dw; + sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_il_f0; + } else { + sol_D[l_cell_no].spec[count_spec].Dw = s_ptr2->dw; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f0; if (s_ptr2->dw_t) { - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * - exp(s_ptr2->dw_t / 298.15 - s_ptr2->dw_t / tk_x) * viscos_il_f; + sol_D[l_cell_no].spec[count_spec].Dwt *= exp(s_ptr2->dw_t / l_tk_x - s_ptr2->dw_t / 298.15); sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr2->dw_t; } - else - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f; } if (s_ptr2->dw_a_v_dif) sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr2->dw_a_v_dif; @@ -2114,17 +2111,20 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg; sol_D[l_cell_no].spec[count_spec].z = s_ptr->z; if (s_ptr->dw == 0) - sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw; + { + sol_D[l_cell_no].spec[count_spec].Dw = default_Dw; + sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_f0; + } else { + sol_D[l_cell_no].spec[count_spec].Dw = s_ptr->dw; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f0; if (s_ptr->dw_t) { - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * - exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); + + sol_D[l_cell_no].spec[count_spec].Dwt *= exp(s_ptr->dw_t / l_tk_x - s_ptr->dw_t / 298.15); sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr->dw_t; } - else - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw; } if (s_ptr->dw_a_v_dif) { @@ -2465,8 +2465,8 @@ diffuse_implicit(LDBLE DDt, int stagnant) // boundary cells ... if (heat_nmix && cp == comp - 1) { - mfr = mixf[0][cp] = heat_mix_array[0]; - mfr1 = mixf[1][cp] = heat_mix_array[1]; + mfr = mixf[0][cp] = heat_mix_array[0] * viscos_0_25 / sol_D[1].viscos_0; + mfr1 = mixf[1][cp] = heat_mix_array[1] * viscos_0_25 / ((sol_D[1].viscos_0 + sol_D[2].viscos_0) / 2); } else { @@ -2533,8 +2533,8 @@ diffuse_implicit(LDBLE DDt, int stagnant) } if (heat_nmix && cp == comp - 1) { - mfr = mixf[c_1][cp] = heat_mix_array[c_1]; - mfr1 = mixf[count_cells][cp] = heat_mix_array[count_cells]; + mfr = mixf[c_1][cp] = heat_mix_array[c_1] * viscos_0_25 / ((sol_D[c_1].viscos_0 + sol_D[c].viscos_0) / 2); + mfr1 = mixf[count_cells][cp] = heat_mix_array[count_cells] * viscos_0_25 / sol_D[c].viscos_0; } else { @@ -2607,8 +2607,8 @@ diffuse_implicit(LDBLE DDt, int stagnant) { if (heat_nmix && cp == comp - 1) { - mfr = mixf[i - 1][cp] = heat_mix_array[i - 1]; - mfr1 = mixf[i][cp] = heat_mix_array[i]; + mfr = mixf[i - 1][cp] = heat_mix_array[i - 1] * viscos_0_25 / ((sol_D[i - 1].viscos_0 + sol_D[i].viscos_0) / 2); + mfr1 = mixf[i][cp] = heat_mix_array[i] * viscos_0_25 / ((sol_D[i].viscos_0 + sol_D[i + 1].viscos_0) / 2); } else { @@ -3952,21 +3952,26 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { if (s_ptr1->Get_dl_type() != cxxSurface::NO_DL) { - if (s_ptr1->Get_calc_viscosity()) + if (s_ptr1->Get_only_counter_ions()) + only_counter = TRUE; + + if (print_viscosity) { - viscosity(s_ptr1); - ct[icell].visc1 = s_ptr1->Get_DDL_viscosity(); + if (s_ptr1->Get_calc_viscosity()) + { + viscosity(s_ptr1); // calculate DDL_viscosity() + ct[icell].visc1 = viscos_0 / s_ptr1->Get_DDL_viscosity(); // ratio for visc1^a_v_dif + } + else + { + viscos_0 = Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscos_0(); + ct[icell].visc1 = viscos_0 / (s_ptr1->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity()); + } } - else - ct[icell].visc1 = s_ptr1->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity(); - + /* find the immobile surface charges with DL... */ s_charge_p.assign(s_ptr1->Get_surface_charges().begin(), s_ptr1->Get_surface_charges().end()); s_com_p.assign(s_ptr1->Get_surface_comps().begin(), s_ptr1->Get_surface_comps().end()); - if (s_ptr1->Get_only_counter_ions()) - only_counter = TRUE; - - /* find the immobile surface charges with DL... */ for (i = 0; i < (int)s_charge_p.size(); i++) { for (i1 = 0; i1 < (int)s_com_p.size(); i1++) @@ -3986,20 +3991,24 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { if (s_ptr2->Get_dl_type() != cxxSurface::NO_DL) { - if (s_ptr2->Get_calc_viscosity()) + if (s_ptr2->Get_only_counter_ions()) + only_counter = TRUE; + + if (print_viscosity) { - viscosity(s_ptr2); - ct[icell].visc2 = s_ptr2->Get_DDL_viscosity(); + if (s_ptr2->Get_calc_viscosity()) + { + viscosity(s_ptr2); + ct[icell].visc2 = viscos_0 / s_ptr2->Get_DDL_viscosity(); + } + else + { + viscos_0 = Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscos_0(); + ct[icell].visc2 = viscos_0 / (s_ptr2->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity()); + } } - else - ct[icell].visc2 = s_ptr2->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity(); - s_charge_p.assign(s_ptr2->Get_surface_charges().begin(), s_ptr2->Get_surface_charges().end()); s_com_p.assign(s_ptr2->Get_surface_comps().begin(), s_ptr2->Get_surface_comps().end()); - - if (s_ptr2->Get_only_counter_ions()) - only_counter = TRUE; - for (i = 0; i < (int)s_charge_p.size(); i++) { for (i1 = 0; i1 < (int)s_com_p.size(); i1++) @@ -4014,7 +4023,6 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - viscosity(nullptr); if (!stagnant) { if (icell == 0) @@ -4266,7 +4274,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) if (il_calcs && sol_D[icell].spec[i].type == EX) { ct[icell].J_ij_il[k_il].name = sol_D[icell].spec[i].name; - ct[icell].v_m_il[k_il].D = sol_D[icell].spec[i].Dwt; + ct[icell].v_m_il[k_il].D = sol_D[icell].spec[i].Dwt; // .Dwt = dw * tk_corr * (visc_0_25/visc_0) ct[icell].v_m_il[k_il].z = sol_D[icell].spec[i].z; ct[icell].v_m_il[k_il].Dz = ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z; dum = sol_D[icell].spec[i].c * cec12 / (2 * ct[icell].v_m_il[k_il].z); @@ -4314,11 +4322,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - dum = ct[icell].visc1; + g_i *= sol_D[icell].spec[i].erm_ddl; if (sol_D[icell].spec[i].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); - g_i *= sol_D[icell].spec[i].erm_ddl / dum; - //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; + g_i *= pow(ct[icell].visc1, sol_D[icell].spec[i].dw_a_v_dif); // .visc1 = viscos_0 / DDL_visc } if (dl_aq2) { @@ -4341,27 +4347,25 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - dum = ct[icell].visc2; + g_j *= sol_D[icell].spec[i].erm_ddl; if (sol_D[icell].spec[i].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); - g_j *= sol_D[icell].spec[i].erm_ddl / dum; - //g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2; + g_j *= pow(ct[icell].visc2, sol_D[icell].spec[i].dw_a_v_dif); } } - b_i = A1 * sol_D[icell].spec[i].Dwt; + b_i = A1 * sol_D[icell].spec[i].Dwt; // .Dwt = dw * tk_corr * (visc_0_25/visc_0) * (visc_0 / visc)**dw_a_v_dif b_j = A2; if (sol_D[icell].tk_x == sol_D[jcell].tk_x) b_j *= sol_D[icell].spec[i].Dwt; else { - dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f; - dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x); - dum2 *= sol_D[jcell].viscos_f; - b_j *= dum2; + dum2 = viscos_0_25 / sol_D[jcell].viscos_0; + if (sol_D[icell].spec[i].dw_t) + dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / 298.15); + if (sol_D[icell].spec[i].dw_a_v_dif) + dum2 *= pow(sol_D[jcell].viscos_0 / sol_D[jcell].viscos, sol_D[icell].spec[i].dw_a_v_dif); + b_j *= sol_D[icell].spec[i].Dw * dum2; } - if (sol_D[icell].spec[i].dw_a_v_dif) - b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); k++; @@ -4440,11 +4444,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - dum = ct[icell].visc1; + g_i *= sol_D[jcell].spec[j].erm_ddl; if (sol_D[jcell].spec[j].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif); - g_i *= sol_D[jcell].spec[j].erm_ddl / dum; - //g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1; + g_i *= pow(ct[icell].visc1, sol_D[jcell].spec[j].dw_a_v_dif); } if (dl_aq2) { @@ -4452,12 +4454,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - - dum = ct[icell].visc2; + g_j *= sol_D[jcell].spec[j].erm_ddl; if (sol_D[jcell].spec[j].dw_a_v_dif) - dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif); - g_j *= sol_D[jcell].spec[j].erm_ddl / dum; - //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; + g_j *= pow(ct[jcell].visc2, sol_D[jcell].spec[j].dw_a_v_dif); } } b_i = A1; @@ -4466,14 +4465,13 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_i *= sol_D[jcell].spec[j].Dwt; else { - dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f; - dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x); - dum2 *= sol_D[icell].viscos_f; - b_i *= dum2; + dum2 = viscos_0_25 / sol_D[icell].viscos_0; + if (sol_D[jcell].spec[j].dw_t) + dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / 298.15); + if (sol_D[jcell].spec[j].dw_a_v_dif) + dum2 *= pow(sol_D[icell].viscos_0 / sol_D[icell].viscos, sol_D[jcell].spec[j].dw_a_v_dif); + b_i *= sol_D[jcell].spec[j].Dw * dum2; } - if (sol_D[icell].spec[i].dw_a_v_dif) - b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); - calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); k++; @@ -4546,11 +4544,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - dum = ct[icell].visc1; + g_i *= sol_D[icell].spec[i].erm_ddl; if (sol_D[icell].spec[i].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); - g_i *= sol_D[icell].spec[i].erm_ddl / dum; - //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; + g_i *= pow(ct[icell].visc1, sol_D[icell].spec[i].dw_a_v_dif); } if (dl_aq2) { @@ -4558,11 +4554,9 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - dum = ct[icell].visc2; + g_j *= sol_D[jcell].spec[j].erm_ddl; if (sol_D[jcell].spec[j].dw_a_v_dif) - dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif); - g_j *= sol_D[jcell].spec[j].erm_ddl / dum; - //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; + g_j *= pow(ct[jcell].visc2, sol_D[jcell].spec[j].dw_a_v_dif); } } b_i = A1 * sol_D[icell].spec[i].Dwt; @@ -6006,11 +6000,6 @@ viscosity(cxxSurface *surf_ptr) return surf_ptr->Get_DDL_viscosity(); } - /* from Atkins, 1994. Physical Chemistry, 5th ed. */ - //viscos = - // pow((LDBLE) 10., - // -(1.37023 * (tc_x - 20) + - // 0.000836 * (tc_x - 20) * (tc_x - 20)) / (109 + tc_x)); /* Huber et al., 2009, J. Phys. Chem. Ref. Data, Vol. 38, 101-125 */ LDBLE H[4] = { 1.67752, 2.20462, 0.6366564, -0.241605 }; LDBLE Tb = (tc_x + 273.15) / 647.096, denom = H[0], mu0; @@ -6204,17 +6193,17 @@ viscosity(cxxSurface *surf_ptr) } // parms for A and V_an. 7/26/24: added V_an calculation for gases z = 0 if ((l_z = s_x[i]->z) == 0) - { - if (s_x[i]->Jones_Dole[6]) { - V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; - m_an += l_moles; + if (s_x[i]->Jones_Dole[6]) + { + V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; + m_an += l_moles; + } + continue; } - continue; - } if ((Dw = s_x[i]->dw) == 0) continue; - Dw *= (0.89 / viscos_0 * tk_x / 298.15); + Dw *= viscos_0_25 / viscos_0; if (s_x[i]->dw_t) Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); if (l_z < 0)