From 0a8a000d330842b8cfc6cb8eb16b838fa0b3cdb7 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 20 Nov 2024 14:49:09 -0700 Subject: [PATCH] (NH4)2SO4 database update from Tony --- database/Amm.dat | 10 +- database/phreeqc.dat | 10 +- database/phreeqc_rates.dat | 10 +- mytest/NH4_2_SO4 | 11 +- mytest/NH4_2_SO4.out | 1085 ++++++++++++++++++------------------ mytest/NH4_2_SO4_101.sel | 38 +- 6 files changed, 580 insertions(+), 584 deletions(-) diff --git a/database/Amm.dat b/database/Amm.dat index 604e8e326..d38840e98 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -316,11 +316,11 @@ AmmH+ = Amm + H+ -dw 2.28e-9 AmmH+ + SO4-2 = AmmHSO4- #NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 00ca49200..01cdbe3ce 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -320,11 +320,11 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat index 9ee0f4d6b..2c777a45d 100644 --- a/database/phreeqc_rates.dat +++ b/database/phreeqc_rates.dat @@ -316,11 +316,11 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal diff --git a/mytest/NH4_2_SO4 b/mytest/NH4_2_SO4 index 5246e555f..7324e5465 100644 --- a/mytest/NH4_2_SO4 +++ b/mytest/NH4_2_SO4 @@ -1,6 +1,5 @@ # Handbook of Chemistry data -#PRINT; -reset false -database ../database/Amm.dat +DATABASE ../database/Amm.dat SELECTED_OUTPUT 101 -file NH4_2_SO4_101.sel USER_PUNCH 101 @@ -9,7 +8,7 @@ USER_PUNCH 101 10 PUNCH STR_F$(MU, 20, 12) 20 PUNCH STR_F$(SC, 20, 10) -end -END +#PRINT; -reset false SOLUTION_SPREAD temp 20 -units mmol/L @@ -45,7 +44,7 @@ USER_GRAPH 1;# -active false 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 # rho 20 dim dens(50) : restore 10 : for i = 1 to cell_no : read dens(i) : next i 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 # visc/visc_0 -40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i +40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 # sc*1e3 60 dim cond(50) : restore 50 : for i = 1 to cell_no : read cond(i) : next i 62 put((1 - rho / dens(cell_no))^2 + get(1), 1) : put((1 - viscos / viscos_0 / v_v0(cell_no ))^2 + get(2), 2) : put((1 - sc / 1e3 / cond(cell_no ))^2 + get(3), 3) @@ -56,9 +55,9 @@ USER_GRAPH 1;# -active false 80 plot_xy x, rho, symbol = None, color = Red 90 plot_xy x, viscos / viscos_0 , symbol = None, color = Green 100 plot_xy x, sc / 1e3, symbol = None, color = Blue, y_axis = 2 -130 if cell_no < 19 then end +130 if cell_no < 19 then end 140 print 's.d. in density ', str_f$((get(1) / 18)^0.5 * 100, 0, 2) + ' %' -150 print 's.d. in viscosity ', str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %' +150 print 's.d. in viscosity ', str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %' 160 print 's.d. in conductivity ', str_f$((get(3) / 18)^0.5 * 100, 0, 2) + ' %' USER_GRAPH 2; -active false diff --git a/mytest/NH4_2_SO4.out b/mytest/NH4_2_SO4.out index a31fa07ce..6dcfd953d 100644 --- a/mytest/NH4_2_SO4.out +++ b/mytest/NH4_2_SO4.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: NH4_2_SO4 Output file: NH4_2_SO4.out Database file: ../database/Amm.dat @@ -22,7 +21,7 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ - database ../database/Amm.dat + DATABASE ../database/Amm.dat SELECTED_OUTPUT 101 file NH4_2_SO4_101.sel USER_PUNCH 101 @@ -31,15 +30,6 @@ Reading input data for simulation 1. 10 PUNCH STR_F$(MU, 20, 12) 20 PUNCH STR_F$(SC, 20, 10) end - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - SOLUTION_SPREAD temp 20 units mmol/L @@ -71,11 +61,11 @@ Reading input data for simulation 2. -chart_title "Handbook of Chemistry data of (NH4)2SO4, 20 oC" -axis_titles "molality" "rho (kg/L) or viscos / viscos_0" "specific conductance / (mmho/cm)" -headings rho visc/visc_0 SC - 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 # rho + 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 20 dim dens(50) : restore 10 : for i = 1 to cell_no : read dens(i) : next i - 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 # visc/visc_0 - 40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i - 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 # sc*1e3 + 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 + 40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i + 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 60 dim cond(50) : restore 50 : for i = 1 to cell_no : read cond(i) : next i 62 put((1 - rho / dens(cell_no))^2 + get(1), 1) : put((1 - viscos / viscos_0 / v_v0(cell_no ))^2 + get(2), 2) : put((1 - sc / 1e3 / cond(cell_no ))^2 + get(3), 3) 64 x = tot("S") @@ -85,9 +75,9 @@ Reading input data for simulation 2. 80 plot_xy x, rho, symbol = None, color = Red 90 plot_xy x, viscos / viscos_0 , symbol = None, color = Green 100 plot_xy x, sc / 1e3, symbol = None, color = Blue, y_axis = 2 - 130 if cell_no < 19 then end + 130 if cell_no < 19 then end 140 print 's.d. in density ', str_f$((get(1) / 18)^0.5 * 100, 0, 2) + ' %' - 150 print 's.d. in viscosity ', str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %' + 150 print 's.d. in viscosity ', str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %' 160 print 's.d. in conductivity ', str_f$((get(3) / 18)^0.5 * 100, 0, 2) + ' %' USER_GRAPH 2 -active false @@ -116,19 +106,19 @@ Initial solution 1. ----------------------------Description of solution---------------------------- - pH = 5.548 Charge balance + pH = 5.546 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 8076 + Specific Conductance (µS/cm, 20°C) = 7672 Density (g/cm³) = 1.00129 (Iterated) Volume (L) = 1.00375 - Viscosity (mPa s) = 1.01241 + Viscosity (mPa s) = 1.01092 Activity of water = 0.998 - Ionic strength (mol/kgw) = 9.797e-02 + Ionic strength (mol/kgw) = 9.288e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.010e-12 + Total alkalinity (eq/kg) = 1.268e-12 Temperature (°C) = 20.00 - Electrical balance (eq) = -9.101e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 1.247e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 5 (15 overall) Total H = 1.110887e+02 Total O = 5.565879e+01 @@ -138,30 +128,30 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.424e-06 2.833e-06 -5.465 -5.548 -0.082 0.00 - OH- 3.154e-09 2.412e-09 -8.501 -8.618 -0.116 -3.97 + H+ 3.429e-06 2.844e-06 -5.465 -5.546 -0.081 0.00 + OH- 3.125e-09 2.402e-09 -8.505 -8.619 -0.114 -3.98 H2O 5.551e+01 9.982e-01 1.744 -0.001 0.000 18.05 Amm 7.628e-02 - AmmH+ 6.805e-02 5.092e-02 -1.167 -1.293 -0.126 17.95 - AmmHSO4- 8.224e-03 6.494e-03 -2.085 -2.187 -0.103 2.00 - Amm 6.991e-06 7.150e-06 -5.155 -5.146 0.010 24.19 -H(0) 1.169e-22 - H2 5.843e-23 5.976e-23 -22.233 -22.224 0.010 28.61 + AmmH+ 6.551e-02 4.931e-02 -1.184 -1.307 -0.123 17.95 + AmmHSO4- 1.077e-02 7.956e-03 -1.968 -2.099 -0.131 12.31 + Amm 6.751e-06 6.897e-06 -5.171 -5.161 0.009 24.19 +H(0) 1.180e-22 + H2 5.898e-23 6.025e-23 -22.229 -22.220 0.009 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.585 -49.576 0.010 29.98 + O2 0.000e+00 0.000e+00 -49.592 -49.583 0.009 29.98 S(6) 3.814e-02 - SO4-2 2.991e-02 1.131e-02 -1.524 -1.947 -0.422 23.65 - AmmHSO4- 8.224e-03 6.494e-03 -2.085 -2.187 -0.103 2.00 - HSO4- 3.570e-06 2.799e-06 -5.447 -5.553 -0.106 40.15 + SO4-2 2.737e-02 1.053e-02 -1.563 -1.978 -0.415 23.41 + AmmHSO4- 1.077e-02 7.956e-03 -1.968 -2.099 -0.131 12.31 + HSO4- 3.325e-06 2.616e-06 -5.478 -5.582 -0.104 40.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -7.05 -5.15 1.90 Amm - H2(g) -19.14 -22.22 -3.09 H2 + Amm(g) -7.06 -5.16 1.90 Amm + H2(g) -19.13 -22.22 -3.09 H2 H2O(g) -1.63 -0.00 1.63 H2O - O2(g) -46.72 -49.58 -2.85 O2 + O2(g) -46.73 -49.58 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -177,52 +167,52 @@ Initial solution 2. ----------------------------Description of solution---------------------------- - pH = 5.481 Charge balance + pH = 5.476 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 15175 - Density (g/cm³) = 1.00433 (Iterated) - Volume (L) = 1.00575 - Viscosity (mPa s) = 1.02131 - Activity of water = 0.996 - Ionic strength (mol/kgw) = 1.845e-01 + Specific Conductance (µS/cm, 20°C) = 14098 + Density (g/cm³) = 1.00431 (Iterated) + Volume (L) = 1.00576 + Viscosity (mPa s) = 1.01750 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.713e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.538e-12 + Total alkalinity (eq/kg) = 2.098e-13 Temperature (°C) = 20.00 - Electrical balance (eq) = -6.959e-11 + Electrical balance (eq) = -1.080e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 (35 overall) Total H = 1.111653e+02 - Total O = 5.581196e+01 + Total O = 5.581197e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.115e-06 3.300e-06 -5.386 -5.481 -0.096 0.00 - OH- 2.890e-09 2.067e-09 -8.539 -8.685 -0.146 -3.77 - H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 18.05 + H+ 4.156e-06 3.345e-06 -5.381 -5.476 -0.094 0.00 + OH- 2.828e-09 2.040e-09 -8.549 -8.690 -0.142 -3.80 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.05 Amm 1.529e-01 - AmmH+ 1.305e-01 9.012e-02 -0.885 -1.045 -0.161 18.05 - AmmHSO4- 2.240e-02 1.668e-02 -1.650 -1.778 -0.128 5.98 - Amm 1.041e-05 1.086e-05 -4.983 -4.964 0.018 24.19 -H(0) 1.555e-22 - H2 7.775e-23 8.112e-23 -22.109 -22.091 0.018 28.61 + AmmH+ 1.239e-01 8.642e-02 -0.907 -1.063 -0.156 18.04 + AmmHSO4- 2.901e-02 1.960e-02 -1.537 -1.708 -0.170 16.19 + Amm 9.881e-06 1.028e-05 -5.005 -4.988 0.017 24.19 +H(0) 1.602e-22 + H2 8.009e-23 8.332e-23 -22.096 -22.079 0.017 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.861 -49.842 0.018 29.98 + O2 0.000e+00 0.000e+00 -49.883 -49.866 0.017 29.98 S(6) 7.644e-02 - SO4-2 5.403e-02 1.642e-02 -1.267 -1.785 -0.517 27.00 - AmmHSO4- 2.240e-02 1.668e-02 -1.650 -1.778 -0.128 5.98 - HSO4- 6.298e-06 4.734e-06 -5.201 -5.325 -0.124 40.25 + SO4-2 4.742e-02 1.480e-02 -1.324 -1.830 -0.506 26.55 + AmmHSO4- 2.901e-02 1.960e-02 -1.537 -1.708 -0.170 16.19 + HSO4- 5.728e-06 4.324e-06 -5.242 -5.364 -0.122 40.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.87 -4.96 1.90 Amm - H2(g) -19.00 -22.09 -3.09 H2 + Amm(g) -6.89 -4.99 1.90 Amm + H2(g) -18.99 -22.08 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O - O2(g) -46.99 -49.84 -2.85 O2 + O2(g) -47.01 -49.87 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -238,52 +228,52 @@ Initial solution 3. ----------------------------Description of solution---------------------------- - pH = 5.421 Charge balance + pH = 5.409 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 28607 - Density (g/cm³) = 1.01034 (Iterated) - Volume (L) = 1.00998 - Viscosity (mPa s) = 1.03855 + Specific Conductance (µS/cm, 20°C) = 25839 + Density (g/cm³) = 1.01031 (Iterated) + Volume (L) = 1.01001 + Viscosity (mPa s) = 1.02933 Activity of water = 0.993 - Ionic strength (mol/kgw) = 3.458e-01 + Ionic strength (mol/kgw) = 3.135e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.376e-13 + Total alkalinity (eq/kg) = 4.355e-17 Temperature (°C) = 20.00 - Electrical balance (eq) = -3.309e-11 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (55 overall) + Electrical balance (eq) = 2.720e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (59 overall) Total H = 1.113215e+02 - Total O = 5.612432e+01 + Total O = 5.612434e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.875e-06 3.795e-06 -5.312 -5.421 -0.109 0.00 - OH- 2.697e-09 1.792e-09 -8.569 -8.747 -0.178 -3.45 - H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.05 + H+ 4.992e-06 3.904e-06 -5.302 -5.409 -0.107 0.00 + OH- 2.591e-09 1.742e-09 -8.587 -8.759 -0.172 -3.51 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.05 Amm 3.091e-01 - AmmH+ 2.502e-01 1.576e-01 -0.602 -0.802 -0.201 18.18 - AmmHSO4- 5.888e-02 4.080e-02 -1.230 -1.389 -0.159 10.58 - Amm 1.526e-05 1.652e-05 -4.817 -4.782 0.035 24.19 -H(0) 1.981e-22 - H2 9.904e-23 1.072e-22 -22.004 -21.970 0.035 28.61 + AmmH+ 2.340e-01 1.497e-01 -0.631 -0.825 -0.194 18.15 + AmmHSO4- 7.506e-02 4.544e-02 -1.125 -1.343 -0.218 20.34 + Amm 1.419e-05 1.525e-05 -4.848 -4.817 0.031 24.19 +H(0) 2.112e-22 + H2 1.056e-22 1.135e-22 -21.976 -21.945 0.031 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.122 -50.088 0.035 29.98 + O2 0.000e+00 0.000e+00 -50.168 -50.137 0.031 29.98 S(6) 1.545e-01 - SO4-2 9.564e-02 2.296e-02 -1.019 -1.639 -0.620 31.42 - AmmHSO4- 5.888e-02 4.080e-02 -1.230 -1.389 -0.159 10.58 - HSO4- 1.038e-05 7.612e-06 -4.984 -5.118 -0.135 40.38 + SO4-2 7.946e-02 1.981e-02 -1.100 -1.703 -0.603 30.64 + AmmHSO4- 7.506e-02 4.544e-02 -1.125 -1.343 -0.218 20.34 + HSO4- 9.199e-06 6.757e-06 -5.036 -5.170 -0.134 40.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.68 -4.78 1.90 Amm - H2(g) -18.88 -21.97 -3.09 H2 + Amm(g) -6.72 -4.82 1.90 Amm + H2(g) -18.86 -21.95 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O - O2(g) -47.23 -50.09 -2.85 O2 + O2(g) -47.28 -50.14 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -299,52 +289,52 @@ Initial solution 4. ----------------------------Description of solution---------------------------- - pH = 5.386 Charge balance + pH = 5.369 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 41485 - Density (g/cm³) = 1.01628 (Iterated) - Volume (L) = 1.01445 - Viscosity (mPa s) = 1.05569 + Specific Conductance (µS/cm, 20°C) = 36776 + Density (g/cm³) = 1.01624 (Iterated) + Volume (L) = 1.01450 + Viscosity (mPa s) = 1.04050 Activity of water = 0.990 - Ionic strength (mol/kgw) = 4.983e-01 + Ionic strength (mol/kgw) = 4.455e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.298e-12 + Total alkalinity (eq/kg) = -5.476e-17 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.312e-09 + Electrical balance (eq) = -4.607e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 (80 overall) + Iterations = 7 (94 overall) Total H = 1.114811e+02 - Total O = 5.644357e+01 + Total O = 5.644361e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.368e-06 4.111e-06 -5.270 -5.386 -0.116 0.00 - OH- 2.596e-09 1.648e-09 -8.586 -8.783 -0.197 -3.18 - H2O 5.551e+01 9.898e-01 1.744 -0.004 0.000 18.05 + H+ 5.559e-06 4.278e-06 -5.255 -5.369 -0.114 0.00 + OH- 2.461e-09 1.584e-09 -8.609 -8.800 -0.191 -3.27 + H2O 5.551e+01 9.902e-01 1.744 -0.004 0.000 18.05 Amm 4.687e-01 - AmmH+ 3.663e-01 2.176e-01 -0.436 -0.662 -0.226 18.26 - AmmHSO4- 1.024e-01 6.733e-02 -0.990 -1.172 -0.182 13.59 - Amm 1.877e-05 2.106e-05 -4.726 -4.677 0.050 24.19 -H(0) 2.244e-22 - H2 1.122e-22 1.259e-22 -21.950 -21.900 0.050 28.61 + AmmH+ 3.399e-01 2.056e-01 -0.469 -0.687 -0.218 18.23 + AmmHSO4- 1.288e-01 7.233e-02 -0.890 -1.141 -0.251 22.91 + Amm 1.726e-05 1.912e-05 -4.763 -4.718 0.045 24.19 +H(0) 2.460e-22 + H2 1.230e-22 1.363e-22 -21.910 -21.865 0.045 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.280 -50.230 0.050 29.98 + O2 0.000e+00 0.000e+00 -50.343 -50.299 0.045 29.98 S(6) 2.343e-01 - SO4-2 1.320e-01 2.744e-02 -0.880 -1.562 -0.682 34.64 - AmmHSO4- 1.024e-01 6.733e-02 -0.990 -1.172 -0.182 13.59 - HSO4- 1.341e-05 9.856e-06 -4.873 -5.006 -0.134 40.48 + AmmHSO4- 1.288e-01 7.233e-02 -0.890 -1.141 -0.251 22.91 + SO4-2 1.056e-01 2.295e-02 -0.976 -1.639 -0.663 33.60 + HSO4- 1.170e-05 8.578e-06 -4.932 -5.067 -0.135 40.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.58 -4.68 1.90 Amm - H2(g) -18.81 -21.90 -3.09 H2 + Amm(g) -6.62 -4.72 1.90 Amm + H2(g) -18.78 -21.87 -3.09 H2 H2O(g) -1.64 -0.00 1.63 H2O - O2(g) -47.38 -50.23 -2.85 O2 + O2(g) -47.44 -50.30 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -360,52 +350,52 @@ Initial solution 5. ----------------------------Description of solution---------------------------- - pH = 5.361 Charge balance + pH = 5.340 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 53854 - Density (g/cm³) = 1.02209 (Iterated) - Volume (L) = 1.01910 - Viscosity (mPa s) = 1.07287 - Activity of water = 0.986 - Ionic strength (mol/kgw) = 6.437e-01 + Specific Conductance (µS/cm, 20°C) = 47086 + Density (g/cm³) = 1.02206 (Iterated) + Volume (L) = 1.01914 + Viscosity (mPa s) = 1.05289 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 5.704e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.912e-15 + Total alkalinity (eq/kg) = 1.039e-14 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.254e-11 + Electrical balance (eq) = -2.027e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 (110 overall) - Total H = 1.116422e+02 - Total O = 5.676582e+01 + Iterations = 7 (129 overall) + Total H = 1.116423e+02 + Total O = 5.676587e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.749e-06 4.356e-06 -5.240 -5.361 -0.121 0.00 - OH- 2.522e-09 1.550e-09 -8.598 -8.810 -0.211 -2.93 - H2O 5.551e+01 9.865e-01 1.744 -0.006 0.000 18.05 + H+ 6.008e-06 4.575e-06 -5.221 -5.340 -0.118 0.00 + OH- 2.366e-09 1.477e-09 -8.626 -8.831 -0.205 -3.06 + H2O 5.551e+01 9.871e-01 1.744 -0.006 0.000 18.05 Amm 6.298e-01 - AmmH+ 4.793e-01 2.727e-01 -0.319 -0.564 -0.245 18.33 - AmmHSO4- 1.505e-01 9.481e-02 -0.822 -1.023 -0.201 15.87 - Amm 2.148e-05 2.491e-05 -4.668 -4.604 0.064 24.19 -H(0) 2.437e-22 - H2 1.218e-22 1.413e-22 -21.914 -21.850 0.064 28.61 + AmmH+ 4.427e-01 2.571e-01 -0.354 -0.590 -0.236 18.30 + AmmHSO4- 1.871e-01 9.914e-02 -0.728 -1.004 -0.276 24.79 + Amm 1.961e-05 2.236e-05 -4.708 -4.651 0.057 24.19 +H(0) 2.733e-22 + H2 1.367e-22 1.559e-22 -21.864 -21.807 0.057 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.398 -50.333 0.064 29.98 + O2 0.000e+00 0.000e+00 -50.475 -50.418 0.057 29.98 S(6) 3.149e-01 - SO4-2 1.644e-01 3.082e-02 -0.784 -1.511 -0.727 37.24 - AmmHSO4- 1.505e-01 9.481e-02 -0.822 -1.023 -0.201 15.87 - HSO4- 1.573e-05 1.173e-05 -4.803 -4.931 -0.127 40.56 + AmmHSO4- 1.871e-01 9.914e-02 -0.728 -1.004 -0.276 24.79 + SO4-2 1.278e-01 2.516e-02 -0.894 -1.599 -0.706 35.98 + HSO4- 1.360e-05 1.006e-05 -4.866 -4.998 -0.131 40.52 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.51 -4.60 1.90 Amm - H2(g) -18.76 -21.85 -3.09 H2 + Amm(g) -6.55 -4.65 1.90 Amm + H2(g) -18.72 -21.81 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - O2(g) -47.48 -50.33 -2.85 O2 + O2(g) -47.56 -50.42 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -417,56 +407,56 @@ Initial solution 6. Elements Molality Moles Amm 7.967e-01 7.967e-01 - S(6) 3.983e-01 3.983e-01 + S(6) 3.984e-01 3.984e-01 ----------------------------Description of solution---------------------------- - pH = 5.340 Charge balance + pH = 5.316 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 66118 - Density (g/cm³) = 1.02795 (Iterated) - Volume (L) = 1.02401 - Viscosity (mPa s) = 1.09068 - Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.875e-01 + Specific Conductance (µS/cm, 20°C) = 57165 + Density (g/cm³) = 1.02793 (Iterated) + Volume (L) = 1.02404 + Viscosity (mPa s) = 1.06697 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 6.938e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.637e-17 + Total alkalinity (eq/kg) = 2.362e-14 Temperature (°C) = 20.00 - Electrical balance (eq) = -7.710e-14 + Electrical balance (eq) = -7.558e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (145 overall) + Iterations = 7 (164 overall) Total H = 1.118091e+02 - Total O = 5.709958e+01 + Total O = 5.709962e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.079e-06 4.568e-06 -5.216 -5.340 -0.124 0.00 - OH- 2.459e-09 1.473e-09 -8.609 -8.832 -0.222 -2.70 - H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.05 + H+ 6.401e-06 4.835e-06 -5.194 -5.316 -0.122 0.00 + OH- 2.288e-09 1.393e-09 -8.641 -8.856 -0.215 -2.85 + H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.05 Amm 7.967e-01 - AmmH+ 5.929e-01 3.259e-01 -0.227 -0.487 -0.260 18.39 - AmmHSO4- 2.037e-01 1.234e-01 -0.691 -0.909 -0.218 17.77 - Amm 2.368e-05 2.838e-05 -4.626 -4.547 0.079 24.19 -H(0) 2.593e-22 - H2 1.296e-22 1.554e-22 -21.887 -21.809 0.079 28.61 + AmmH+ 5.461e-01 3.068e-01 -0.263 -0.513 -0.250 18.35 + AmmHSO4- 2.506e-01 1.263e-01 -0.601 -0.899 -0.298 26.32 + Amm 2.152e-05 2.524e-05 -4.667 -4.598 0.069 24.19 +H(0) 2.968e-22 + H2 1.484e-22 1.741e-22 -21.829 -21.759 0.069 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.498 -50.419 0.079 29.98 -S(6) 3.983e-01 - AmmHSO4- 2.037e-01 1.234e-01 -0.691 -0.909 -0.218 17.77 - SO4-2 1.946e-01 3.358e-02 -0.711 -1.474 -0.763 39.52 - HSO4- 1.760e-05 1.340e-05 -4.755 -4.873 -0.118 40.62 + O2 0.000e+00 0.000e+00 -50.586 -50.517 0.069 29.98 +S(6) 3.984e-01 + AmmHSO4- 2.506e-01 1.263e-01 -0.601 -0.899 -0.298 26.32 + SO4-2 1.477e-01 2.686e-02 -0.831 -1.571 -0.740 38.07 + HSO4- 1.512e-05 1.135e-05 -4.821 -4.945 -0.125 40.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.45 -4.55 1.90 Amm - H2(g) -18.72 -21.81 -3.09 H2 + Amm(g) -6.50 -4.60 1.90 Amm + H2(g) -18.67 -21.76 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - O2(g) -47.56 -50.42 -2.85 O2 + O2(g) -47.66 -50.52 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -482,52 +472,52 @@ Initial solution 7. ----------------------------Description of solution---------------------------- - pH = 5.323 Charge balance + pH = 5.295 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 78018 - Density (g/cm³) = 1.03372 (Iterated) - Volume (L) = 1.02907 - Viscosity (mPa s) = 1.10876 - Activity of water = 0.980 - Ionic strength (mol/kgw) = 9.273e-01 + Specific Conductance (µS/cm, 20°C) = 66833 + Density (g/cm³) = 1.03371 (Iterated) + Volume (L) = 1.02908 + Viscosity (mPa s) = 1.08214 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.138e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.853e-14 + Total alkalinity (eq/kg) = 2.360e-14 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.060e-09 + Electrical balance (eq) = -7.281e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (187 overall) + Iterations = 7 (206 overall) Total H = 1.119777e+02 - Total O = 5.743675e+01 + Total O = 5.743677e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.371e-06 4.758e-06 -5.196 -5.323 -0.127 0.00 - OH- 2.402e-09 1.410e-09 -8.619 -8.851 -0.231 -2.48 - H2O 5.551e+01 9.798e-01 1.744 -0.009 0.000 18.05 + H+ 6.752e-06 5.067e-06 -5.171 -5.295 -0.125 0.00 + OH- 2.220e-09 1.325e-09 -8.654 -8.878 -0.224 -2.66 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.05 Amm 9.653e-01 - AmmH+ 7.049e-01 3.766e-01 -0.152 -0.424 -0.272 18.43 - AmmHSO4- 2.603e-01 1.522e-01 -0.585 -0.818 -0.233 19.38 - Amm 2.544e-05 3.149e-05 -4.595 -4.502 0.093 24.19 -H(0) 2.723e-22 - H2 1.362e-22 1.686e-22 -21.866 -21.773 0.093 28.61 + AmmH+ 6.482e-01 3.543e-01 -0.188 -0.451 -0.262 18.39 + AmmHSO4- 3.171e-01 1.530e-01 -0.499 -0.815 -0.316 27.60 + Amm 2.306e-05 2.781e-05 -4.637 -4.556 0.081 24.19 +H(0) 3.171e-22 + H2 1.585e-22 1.912e-22 -21.800 -21.718 0.081 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.585 -50.492 0.093 29.98 + O2 0.000e+00 0.000e+00 -50.682 -50.601 0.081 29.98 S(6) 4.826e-01 - AmmHSO4- 2.603e-01 1.522e-01 -0.585 -0.818 -0.233 19.38 - SO4-2 2.223e-01 3.582e-02 -0.653 -1.446 -0.793 41.52 - HSO4- 1.907e-05 1.489e-05 -4.720 -4.827 -0.107 40.68 + AmmHSO4- 3.171e-01 1.530e-01 -0.499 -0.815 -0.316 27.60 + SO4-2 1.656e-01 2.818e-02 -0.781 -1.550 -0.769 39.91 + HSO4- 1.631e-05 1.248e-05 -4.787 -4.904 -0.116 40.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.40 -4.50 1.90 Amm - H2(g) -18.69 -21.77 -3.09 H2 + Amm(g) -6.46 -4.56 1.90 Amm + H2(g) -18.63 -21.72 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - O2(g) -47.64 -50.49 -2.85 O2 + O2(g) -47.75 -50.60 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -539,56 +529,56 @@ Initial solution 8. Elements Molality Moles Amm 1.140e+00 1.140e+00 - S(6) 5.700e-01 5.700e-01 + S(6) 5.699e-01 5.699e-01 ----------------------------Description of solution---------------------------- - pH = 5.307 Charge balance + pH = 5.277 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 89886 - Density (g/cm³) = 1.03956 (Iterated) - Volume (L) = 1.03440 - Viscosity (mPa s) = 1.12786 - Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.067e+00 + Specific Conductance (µS/cm, 20°C) = 76375 + Density (g/cm³) = 1.03957 (Iterated) + Volume (L) = 1.03439 + Viscosity (mPa s) = 1.09882 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 9.342e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.031e-14 + Total alkalinity (eq/kg) = 1.766e-14 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.938e-09 + Electrical balance (eq) = -4.166e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (229 overall) + Iterations = 7 (248 overall) Total H = 1.121523e+02 - Total O = 5.778603e+01 + Total O = 5.778600e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.645e-06 4.936e-06 -5.178 -5.307 -0.129 0.00 - OH- 2.349e-09 1.354e-09 -8.629 -8.868 -0.239 -2.26 - H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.05 + H+ 7.080e-06 5.286e-06 -5.150 -5.277 -0.127 0.00 + OH- 2.159e-09 1.266e-09 -8.666 -8.898 -0.232 -2.47 + H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.05 Amm 1.140e+00 - AmmH+ 8.186e-01 4.266e-01 -0.087 -0.370 -0.283 18.48 - AmmHSO4- 3.213e-01 1.816e-01 -0.493 -0.741 -0.248 20.81 - Amm 2.690e-05 3.439e-05 -4.570 -4.464 0.107 24.19 -H(0) 2.838e-22 - H2 1.419e-22 1.814e-22 -21.848 -21.741 0.107 28.61 + AmmH+ 7.521e-01 4.013e-01 -0.124 -0.397 -0.273 18.44 + AmmHSO4- 3.878e-01 1.799e-01 -0.411 -0.745 -0.334 28.73 + Amm 2.436e-05 3.020e-05 -4.613 -4.520 0.093 24.19 +H(0) 3.356e-22 + H2 1.678e-22 2.081e-22 -21.775 -21.682 0.093 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.666 -50.559 0.107 29.98 -S(6) 5.700e-01 - AmmHSO4- 3.213e-01 1.816e-01 -0.493 -0.741 -0.248 20.81 - SO4-2 2.486e-01 3.773e-02 -0.604 -1.423 -0.819 43.36 - HSO4- 2.025e-05 1.627e-05 -4.694 -4.789 -0.095 40.74 + O2 0.000e+00 0.000e+00 -50.771 -50.677 0.093 29.98 +S(6) 5.699e-01 + AmmHSO4- 3.878e-01 1.799e-01 -0.411 -0.745 -0.334 28.73 + SO4-2 1.821e-01 2.925e-02 -0.740 -1.534 -0.794 41.61 + HSO4- 1.728e-05 1.351e-05 -4.762 -4.869 -0.107 40.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.37 -4.46 1.90 Amm - H2(g) -18.65 -21.74 -3.09 H2 + Amm(g) -6.42 -4.52 1.90 Amm + H2(g) -18.59 -21.68 -3.09 H2 H2O(g) -1.64 -0.01 1.63 H2O - O2(g) -47.70 -50.56 -2.85 O2 + O2(g) -47.82 -50.68 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -604,52 +594,52 @@ Initial solution 9. ----------------------------Description of solution---------------------------- - pH = 5.292 Charge balance + pH = 5.260 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 101457 - Density (g/cm³) = 1.04532 (Iterated) - Volume (L) = 1.03986 - Viscosity (mPa s) = 1.14742 - Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.204e+00 + Specific Conductance (µS/cm, 20°C) = 85590 + Density (g/cm³) = 1.04535 (Iterated) + Volume (L) = 1.03982 + Viscosity (mPa s) = 1.11665 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 1.053e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.115e-14 + Total alkalinity (eq/kg) = 1.134e-14 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.076e-09 + Electrical balance (eq) = -1.625e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (271 overall) - Total H = 1.123289e+02 - Total O = 5.813913e+01 + Iterations = 7 (290 overall) + Total H = 1.123288e+02 + Total O = 5.813905e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.900e-06 5.103e-06 -5.161 -5.292 -0.131 0.00 - OH- 2.298e-09 1.305e-09 -8.639 -8.884 -0.246 -2.06 - H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 18.05 + H+ 7.386e-06 5.490e-06 -5.132 -5.260 -0.129 0.00 + OH- 2.103e-09 1.215e-09 -8.677 -8.915 -0.238 -2.29 + H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 18.05 Amm 1.316e+00 - AmmH+ 9.313e-01 4.751e-01 -0.031 -0.323 -0.292 18.52 - AmmHSO4- 3.852e-01 2.107e-01 -0.414 -0.676 -0.262 22.09 - Amm 2.807e-05 3.704e-05 -4.552 -4.431 0.120 24.19 -H(0) 2.939e-22 - H2 1.470e-22 1.939e-22 -21.833 -21.712 0.120 28.61 + AmmH+ 8.555e-01 4.470e-01 -0.068 -0.350 -0.282 18.47 + AmmHSO4- 4.609e-01 2.063e-01 -0.336 -0.686 -0.349 29.72 + Amm 2.542e-05 3.239e-05 -4.595 -4.490 0.105 24.19 +H(0) 3.522e-22 + H2 1.761e-22 2.244e-22 -21.754 -21.649 0.105 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.741 -50.620 0.120 29.98 + O2 0.000e+00 0.000e+00 -50.851 -50.746 0.105 29.98 S(6) 6.582e-01 - AmmHSO4- 3.852e-01 2.107e-01 -0.414 -0.676 -0.262 22.09 - SO4-2 2.731e-01 3.932e-02 -0.564 -1.405 -0.842 45.05 - HSO4- 2.117e-05 1.753e-05 -4.674 -4.756 -0.082 40.78 + AmmHSO4- 4.609e-01 2.063e-01 -0.336 -0.686 -0.349 29.72 + SO4-2 1.973e-01 3.011e-02 -0.705 -1.521 -0.816 43.18 + HSO4- 1.803e-05 1.444e-05 -4.744 -4.840 -0.096 40.73 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.33 -4.43 1.90 Amm - H2(g) -18.62 -21.71 -3.09 H2 - H2O(g) -1.65 -0.01 1.63 H2O - O2(g) -47.77 -50.62 -2.85 O2 + Amm(g) -6.39 -4.49 1.90 Amm + H2(g) -18.56 -21.65 -3.09 H2 + H2O(g) -1.64 -0.01 1.63 H2O + O2(g) -47.89 -50.75 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -661,56 +651,56 @@ Initial solution 10. Elements Molality Moles Amm 1.497e+00 1.497e+00 - S(6) 7.486e-01 7.486e-01 + S(6) 7.485e-01 7.485e-01 ----------------------------Description of solution---------------------------- - pH = 5.279 Charge balance + pH = 5.245 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 112897 - Density (g/cm³) = 1.05108 (Iterated) - Volume (L) = 1.04552 - Viscosity (mPa s) = 1.16765 - Activity of water = 0.970 - Ionic strength (mol/kgw) = 1.341e+00 + Specific Conductance (µS/cm, 20°C) = 94615 + Density (g/cm³) = 1.05113 (Iterated) + Volume (L) = 1.04546 + Viscosity (mPa s) = 1.13586 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 1.171e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.102e-13 + Total alkalinity (eq/kg) = 6.560e-15 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.538e-09 + Electrical balance (eq) = -3.656e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (320 overall) - Total H = 1.125096e+02 - Total O = 5.850058e+01 + Iterations = 7 (339 overall) + Total H = 1.125095e+02 + Total O = 5.850041e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.145e-06 5.264e-06 -5.146 -5.279 -0.133 0.00 - OH- 2.250e-09 1.261e-09 -8.648 -8.899 -0.252 -1.85 - H2O 5.551e+01 9.695e-01 1.744 -0.013 0.000 18.05 + H+ 7.679e-06 5.685e-06 -5.115 -5.245 -0.131 0.00 + OH- 2.052e-09 1.169e-09 -8.688 -8.932 -0.244 -2.11 + H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 18.05 Amm 1.497e+00 - AmmH+ 1.045e+00 5.230e-01 0.019 -0.282 -0.301 18.56 - AmmHSO4- 4.524e-01 2.399e-01 -0.344 -0.620 -0.275 23.26 - Amm 2.902e-05 3.952e-05 -4.537 -4.403 0.134 24.19 -H(0) 3.031e-22 - H2 1.516e-22 2.064e-22 -21.819 -21.685 0.134 28.61 + AmmH+ 9.600e-01 4.922e-01 -0.018 -0.308 -0.290 18.51 + AmmHSO4- 5.371e-01 2.325e-01 -0.270 -0.634 -0.364 30.62 + Amm 2.630e-05 3.444e-05 -4.580 -4.463 0.117 24.19 +H(0) 3.676e-22 + H2 1.838e-22 2.407e-22 -21.736 -21.619 0.117 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.812 -50.677 0.134 29.98 -S(6) 7.486e-01 - AmmHSO4- 4.524e-01 2.399e-01 -0.344 -0.620 -0.275 23.26 - SO4-2 2.962e-01 4.068e-02 -0.528 -1.391 -0.862 46.63 - HSO4- 2.188e-05 1.871e-05 -4.660 -4.728 -0.068 40.83 + O2 0.000e+00 0.000e+00 -50.927 -50.810 0.117 29.98 +S(6) 7.485e-01 + AmmHSO4- 5.371e-01 2.325e-01 -0.270 -0.634 -0.364 30.62 + SO4-2 2.114e-01 3.082e-02 -0.675 -1.511 -0.836 44.65 + HSO4- 1.862e-05 1.531e-05 -4.730 -4.815 -0.085 40.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.31 -4.40 1.90 Amm - H2(g) -18.60 -21.69 -3.09 H2 + Amm(g) -6.37 -4.46 1.90 Amm + H2(g) -18.53 -21.62 -3.09 H2 H2O(g) -1.65 -0.01 1.63 H2O - O2(g) -47.82 -50.68 -2.85 O2 + O2(g) -47.96 -50.81 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -722,56 +712,56 @@ Initial solution 11. Elements Molality Moles Amm 1.682e+00 1.682e+00 - S(6) 8.411e-01 8.411e-01 + S(6) 8.410e-01 8.410e-01 ----------------------------Description of solution---------------------------- - pH = 5.266 Charge balance + pH = 5.231 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 124224 - Density (g/cm³) = 1.05684 (Iterated) - Volume (L) = 1.05138 - Viscosity (mPa s) = 1.18854 - Activity of water = 0.966 - Ionic strength (mol/kgw) = 1.477e+00 + Specific Conductance (µS/cm, 20°C) = 103464 + Density (g/cm³) = 1.05692 (Iterated) + Volume (L) = 1.05130 + Viscosity (mPa s) = 1.15648 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.290e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.115e-13 + Total alkalinity (eq/kg) = 3.687e-15 Temperature (°C) = 20.00 - Electrical balance (eq) = -7.881e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (369 overall) - Total H = 1.126946e+02 - Total O = 5.887064e+01 + Electrical balance (eq) = 3.692e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (388 overall) + Total H = 1.126945e+02 + Total O = 5.887037e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.383e-06 5.422e-06 -5.132 -5.266 -0.134 0.00 - OH- 2.203e-09 1.220e-09 -8.657 -8.914 -0.257 -1.65 - H2O 5.551e+01 9.660e-01 1.744 -0.015 0.000 18.05 + H+ 7.961e-06 5.874e-06 -5.099 -5.231 -0.132 0.00 + OH- 2.003e-09 1.128e-09 -8.698 -8.948 -0.249 -1.93 + H2O 5.551e+01 9.676e-01 1.744 -0.014 0.000 18.05 Amm 1.682e+00 - AmmH+ 1.159e+00 5.703e-01 0.064 -0.244 -0.308 18.59 - AmmHSO4- 5.230e-01 2.690e-01 -0.281 -0.570 -0.289 24.33 - Amm 2.978e-05 4.185e-05 -4.526 -4.378 0.148 24.19 -H(0) 3.116e-22 - H2 1.558e-22 2.189e-22 -21.807 -21.660 0.148 28.61 + AmmH+ 1.066e+00 5.371e-01 0.028 -0.270 -0.298 18.54 + AmmHSO4- 6.163e-01 2.584e-01 -0.210 -0.588 -0.377 31.45 + Amm 2.703e-05 3.638e-05 -4.568 -4.439 0.129 24.19 +H(0) 3.818e-22 + H2 1.909e-22 2.569e-22 -21.719 -21.590 0.129 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.879 -50.732 0.148 29.98 -S(6) 8.411e-01 - AmmHSO4- 5.230e-01 2.690e-01 -0.281 -0.570 -0.289 24.33 - SO4-2 3.180e-01 4.183e-02 -0.498 -1.379 -0.881 48.12 - HSO4- 2.240e-05 1.981e-05 -4.650 -4.703 -0.053 40.87 + O2 0.000e+00 0.000e+00 -50.998 -50.869 0.129 29.98 +S(6) 8.410e-01 + AmmHSO4- 6.163e-01 2.584e-01 -0.210 -0.588 -0.377 31.45 + SO4-2 2.247e-01 3.139e-02 -0.648 -1.503 -0.855 46.05 + HSO4- 1.907e-05 1.611e-05 -4.720 -4.793 -0.073 40.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.28 -4.38 1.90 Amm - H2(g) -18.57 -21.66 -3.09 H2 - H2O(g) -1.65 -0.02 1.63 H2O - O2(g) -47.88 -50.73 -2.85 O2 + Amm(g) -6.34 -4.44 1.90 Amm + H2(g) -18.50 -21.59 -3.09 H2 + H2O(g) -1.65 -0.01 1.63 H2O + O2(g) -48.02 -50.87 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -787,52 +777,52 @@ Initial solution 12. ----------------------------Description of solution---------------------------- - pH = 5.242 Charge balance + pH = 5.205 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 146588 - Density (g/cm³) = 1.06840 (Iterated) - Volume (L) = 1.06373 - Viscosity (mPa s) = 1.23222 - Activity of water = 0.959 - Ionic strength (mol/kgw) = 1.750e+00 + Specific Conductance (µS/cm, 20°C) = 120671 + Density (g/cm³) = 1.06852 (Iterated) + Volume (L) = 1.06360 + Viscosity (mPa s) = 1.20208 + Activity of water = 0.961 + Ionic strength (mol/kgw) = 1.531e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.057e-14 + Total alkalinity (eq/kg) = 9.048e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = 7.397e-11 + Electrical balance (eq) = 4.587e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (418 overall) - Total H = 1.130782e+02 - Total O = 5.963774e+01 + Iterations = 7 (437 overall) + Total H = 1.130779e+02 + Total O = 5.963723e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.844e-06 5.728e-06 -5.105 -5.242 -0.136 0.00 - OH- 2.113e-09 1.146e-09 -8.675 -8.941 -0.266 -1.26 - H2O 5.551e+01 9.588e-01 1.744 -0.018 0.000 18.05 + H+ 8.503e-06 6.237e-06 -5.070 -5.205 -0.135 0.00 + OH- 1.913e-09 1.054e-09 -8.718 -8.977 -0.259 -1.57 + H2O 5.551e+01 9.607e-01 1.744 -0.017 0.000 18.05 Amm 2.066e+00 - AmmH+ 1.391e+00 6.643e-01 0.143 -0.178 -0.321 18.65 - AmmHSO4- 6.742e-01 3.269e-01 -0.171 -0.486 -0.314 26.28 - Amm 3.084e-05 4.614e-05 -4.511 -4.336 0.175 24.19 -H(0) 3.266e-22 - H2 1.633e-22 2.444e-22 -21.787 -21.612 0.175 28.61 + AmmH+ 1.282e+00 6.267e-01 0.108 -0.203 -0.311 18.60 + AmmHSO4- 7.836e-01 3.097e-01 -0.106 -0.509 -0.403 32.95 + Amm 2.810e-05 3.997e-05 -4.551 -4.398 0.153 24.19 +H(0) 4.073e-22 + H2 2.036e-22 2.897e-22 -21.691 -21.538 0.153 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.009 -50.834 0.175 29.98 + O2 0.000e+00 0.000e+00 -51.133 -50.980 0.153 29.98 S(6) 1.033e+00 - AmmHSO4- 6.742e-01 3.269e-01 -0.171 -0.486 -0.314 26.28 - SO4-2 3.586e-01 4.362e-02 -0.445 -1.360 -0.915 50.89 - HSO4- 2.299e-05 2.183e-05 -4.638 -4.661 -0.022 40.95 + AmmHSO4- 7.836e-01 3.097e-01 -0.106 -0.509 -0.403 32.95 + SO4-2 2.492e-01 3.224e-02 -0.604 -1.492 -0.888 48.68 + HSO4- 1.960e-05 1.757e-05 -4.708 -4.755 -0.047 40.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.24 -4.34 1.90 Amm - H2(g) -18.52 -21.61 -3.09 H2 + Amm(g) -6.30 -4.40 1.90 Amm + H2(g) -18.45 -21.54 -3.09 H2 H2O(g) -1.65 -0.02 1.63 H2O - O2(g) -47.98 -50.83 -2.85 O2 + O2(g) -48.13 -50.98 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -848,52 +838,52 @@ Initial solution 13. ----------------------------Description of solution---------------------------- - pH = 5.220 Charge balance + pH = 5.181 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 168517 - Density (g/cm³) = 1.07993 (Iterated) - Volume (L) = 1.07686 - Viscosity (mPa s) = 1.27801 - Activity of water = 0.951 - Ionic strength (mol/kgw) = 2.023e+00 + Specific Conductance (µS/cm, 20°C) = 137171 + Density (g/cm³) = 1.08008 (Iterated) + Volume (L) = 1.07669 + Viscosity (mPa s) = 1.25338 + Activity of water = 0.953 + Ionic strength (mol/kgw) = 1.775e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.440e-14 + Total alkalinity (eq/kg) = -3.039e-17 Temperature (°C) = 20.00 - Electrical balance (eq) = 8.476e-11 + Electrical balance (eq) = 3.059e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (474 overall) - Total H = 1.134784e+02 - Total O = 6.043822e+01 + Iterations = 7 (493 overall) + Total H = 1.134780e+02 + Total O = 6.043744e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.292e-06 6.028e-06 -5.081 -5.220 -0.138 0.00 - OH- 2.028e-09 1.080e-09 -8.693 -8.966 -0.273 -0.87 - H2O 5.551e+01 9.514e-01 1.744 -0.022 0.000 18.05 + H+ 9.022e-06 6.586e-06 -5.045 -5.181 -0.137 0.00 + OH- 1.831e-09 9.911e-10 -8.737 -9.004 -0.267 -1.22 + H2O 5.551e+01 9.535e-01 1.744 -0.021 0.000 18.05 Amm 2.466e+00 - AmmH+ 1.628e+00 7.576e-01 0.212 -0.121 -0.332 18.71 - AmmHSO4- 8.378e-01 3.833e-01 -0.077 -0.416 -0.340 28.02 - Amm 3.138e-05 5.000e-05 -4.503 -4.301 0.202 24.19 -H(0) 3.396e-22 - H2 1.698e-22 2.706e-22 -21.770 -21.568 0.202 28.61 + AmmH+ 1.504e+00 7.163e-01 0.177 -0.145 -0.322 18.66 + AmmHSO4- 9.616e-01 3.597e-01 -0.017 -0.444 -0.427 34.27 + Amm 2.875e-05 4.326e-05 -4.541 -4.364 0.178 24.19 +H(0) 4.293e-22 + H2 2.146e-22 3.230e-22 -21.668 -21.491 0.178 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.131 -50.929 0.202 29.98 + O2 0.000e+00 0.000e+00 -51.259 -51.081 0.178 29.98 S(6) 1.233e+00 - AmmHSO4- 8.378e-01 3.833e-01 -0.077 -0.416 -0.340 28.02 - SO4-2 3.952e-01 4.486e-02 -0.403 -1.348 -0.945 53.44 - HSO4- 2.309e-05 2.363e-05 -4.637 -4.627 0.010 41.02 + AmmHSO4- 9.616e-01 3.597e-01 -0.017 -0.444 -0.427 34.27 + SO4-2 2.712e-01 3.277e-02 -0.567 -1.485 -0.918 51.13 + HSO4- 1.973e-05 1.886e-05 -4.705 -4.724 -0.020 40.96 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.20 -4.30 1.90 Amm - H2(g) -18.48 -21.57 -3.09 H2 - H2O(g) -1.66 -0.02 1.63 H2O - O2(g) -48.07 -50.93 -2.85 O2 + Amm(g) -6.27 -4.36 1.90 Amm + H2(g) -18.40 -21.49 -3.09 H2 + H2O(g) -1.65 -0.02 1.63 H2O + O2(g) -48.23 -51.08 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -909,52 +899,52 @@ Initial solution 14. ----------------------------Description of solution---------------------------- - pH = 5.199 Charge balance + pH = 5.159 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 190213 - Density (g/cm³) = 1.09151 (Iterated) - Volume (L) = 1.09088 - Viscosity (mPa s) = 1.32593 - Activity of water = 0.944 - Ionic strength (mol/kgw) = 2.300e+00 + Specific Conductance (µS/cm, 20°C) = 153088 + Density (g/cm³) = 1.09168 (Iterated) + Volume (L) = 1.09069 + Viscosity (mPa s) = 1.31094 + Activity of water = 0.946 + Ionic strength (mol/kgw) = 2.026e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.603e-15 + Total alkalinity (eq/kg) = -7.502e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = 6.549e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 7 (530 overall) - Total H = 1.138989e+02 - Total O = 6.127918e+01 + Electrical balance (eq) = -6.573e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (548 overall) + Total H = 1.138984e+02 + Total O = 6.127813e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.736e-06 6.326e-06 -5.059 -5.199 -0.140 0.00 - OH- 1.946e-09 1.021e-09 -8.711 -8.991 -0.280 -0.48 - H2O 5.551e+01 9.436e-01 1.744 -0.025 0.000 18.05 + H+ 9.528e-06 6.926e-06 -5.021 -5.159 -0.138 0.00 + OH- 1.755e-09 9.349e-10 -8.756 -9.029 -0.273 -0.87 + H2O 5.551e+01 9.460e-01 1.744 -0.024 0.000 18.05 Amm 2.886e+00 - AmmH+ 1.872e+00 8.515e-01 0.272 -0.070 -0.342 18.76 - AmmHSO4- 1.015e+00 4.384e-01 0.006 -0.358 -0.364 29.60 - Amm 3.153e-05 5.354e-05 -4.501 -4.271 0.230 24.19 -H(0) 3.510e-22 - H2 1.755e-22 2.981e-22 -21.756 -21.526 0.230 28.61 + AmmH+ 1.734e+00 8.069e-01 0.239 -0.093 -0.332 18.71 + AmmHSO4- 1.152e+00 4.089e-01 0.061 -0.388 -0.450 35.47 + Amm 2.907e-05 4.634e-05 -4.537 -4.334 0.203 24.19 +H(0) 4.482e-22 + H2 2.241e-22 3.573e-22 -21.650 -21.447 0.203 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.250 -51.020 0.230 29.98 + O2 0.000e+00 0.000e+00 -51.378 -51.175 0.203 29.98 S(6) 1.443e+00 - AmmHSO4- 1.015e+00 4.384e-01 0.006 -0.358 -0.364 29.60 - SO4-2 4.284e-01 4.565e-02 -0.368 -1.341 -0.972 55.84 - HSO4- 2.279e-05 2.524e-05 -4.642 -4.598 0.044 41.09 + AmmHSO4- 1.152e+00 4.089e-01 0.061 -0.388 -0.450 35.47 + SO4-2 2.914e-01 3.307e-02 -0.535 -1.481 -0.945 53.46 + HSO4- 1.954e-05 2.001e-05 -4.709 -4.699 0.010 41.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.17 -4.27 1.90 Amm - H2(g) -18.44 -21.53 -3.09 H2 - H2O(g) -1.66 -0.03 1.63 H2O - O2(g) -48.17 -51.02 -2.85 O2 + Amm(g) -6.24 -4.33 1.90 Amm + H2(g) -18.36 -21.45 -3.09 H2 + H2O(g) -1.66 -0.02 1.63 H2O + O2(g) -48.32 -51.18 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -970,52 +960,52 @@ Initial solution 15. ----------------------------Description of solution---------------------------- - pH = 5.179 Charge balance + pH = 5.139 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 211611 - Density (g/cm³) = 1.10308 (Iterated) - Volume (L) = 1.10578 - Viscosity (mPa s) = 1.37536 - Activity of water = 0.936 - Ionic strength (mol/kgw) = 2.580e+00 + Specific Conductance (µS/cm, 20°C) = 168347 + Density (g/cm³) = 1.10325 (Iterated) + Volume (L) = 1.10557 + Viscosity (mPa s) = 1.37473 + Activity of water = 0.938 + Ionic strength (mol/kgw) = 2.283e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.735e-16 + Total alkalinity (eq/kg) = 2.099e-18 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.324e-12 + Electrical balance (eq) = -2.187e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (593 overall) - Total H = 1.143386e+02 - Total O = 6.215861e+01 + Iterations = 7 (611 overall) + Total H = 1.143380e+02 + Total O = 6.215733e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.177e-06 6.624e-06 -5.037 -5.179 -0.142 0.00 - OH- 1.867e-09 9.670e-10 -8.729 -9.015 -0.286 -0.10 - H2O 5.551e+01 9.357e-01 1.744 -0.029 0.000 18.05 + H+ 1.002e-05 7.259e-06 -4.999 -5.139 -0.140 0.00 + OH- 1.684e-09 8.848e-10 -8.774 -9.053 -0.280 -0.51 + H2O 5.551e+01 9.382e-01 1.744 -0.028 0.000 18.05 Amm 3.326e+00 - AmmH+ 2.122e+00 9.460e-01 0.327 -0.024 -0.351 18.81 - AmmHSO4- 1.205e+00 4.915e-01 0.081 -0.308 -0.389 31.07 - Amm 3.136e-05 5.681e-05 -4.504 -4.246 0.258 24.19 -H(0) 3.608e-22 - H2 1.804e-22 3.268e-22 -21.744 -21.486 0.258 28.61 + AmmH+ 1.973e+00 8.987e-01 0.295 -0.046 -0.341 18.76 + AmmHSO4- 1.353e+00 4.568e-01 0.131 -0.340 -0.471 36.58 + Amm 2.912e-05 4.925e-05 -4.536 -4.308 0.228 24.19 +H(0) 4.640e-22 + H2 2.320e-22 3.924e-22 -21.635 -21.406 0.228 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.365 -51.107 0.258 29.98 + O2 0.000e+00 0.000e+00 -51.492 -51.264 0.228 29.98 S(6) 1.663e+00 - AmmHSO4- 1.205e+00 4.915e-01 0.081 -0.308 -0.389 31.07 - SO4-2 4.585e-01 4.607e-02 -0.339 -1.337 -0.998 58.11 - HSO4- 2.219e-05 2.666e-05 -4.654 -4.574 0.080 41.15 + AmmHSO4- 1.353e+00 4.568e-01 0.131 -0.340 -0.471 36.58 + SO4-2 3.101e-01 3.317e-02 -0.509 -1.479 -0.971 55.69 + HSO4- 1.910e-05 2.104e-05 -4.719 -4.677 0.042 41.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.15 -4.25 1.90 Amm - H2(g) -18.40 -21.49 -3.09 H2 + Amm(g) -6.21 -4.31 1.90 Amm + H2(g) -18.32 -21.41 -3.09 H2 H2O(g) -1.66 -0.03 1.63 H2O - O2(g) -48.25 -51.11 -2.85 O2 + O2(g) -48.41 -51.26 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1026,57 +1016,57 @@ Initial solution 16. Elements Molality Moles - Amm 3.787e+00 3.787e+00 + Amm 3.786e+00 3.786e+00 S(6) 1.893e+00 1.893e+00 ----------------------------Description of solution---------------------------- - pH = 5.160 Charge balance + pH = 5.120 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 232751 - Density (g/cm³) = 1.11463 (Iterated) - Volume (L) = 1.12161 - Viscosity (mPa s) = 1.42593 - Activity of water = 0.927 - Ionic strength (mol/kgw) = 2.865e+00 + Specific Conductance (µS/cm, 20°C) = 182957 + Density (g/cm³) = 1.11480 (Iterated) + Volume (L) = 1.12140 + Viscosity (mPa s) = 1.44506 + Activity of water = 0.930 + Ionic strength (mol/kgw) = 2.548e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.396e-16 + Total alkalinity (eq/kg) = -9.898e-17 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.260e-13 + Electrical balance (eq) = -1.702e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (656 overall) - Total H = 1.147990e+02 - Total O = 6.307933e+01 + Iterations = 7 (675 overall) + Total H = 1.147983e+02 + Total O = 6.307791e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.618e-06 6.921e-06 -5.017 -5.160 -0.143 0.00 - OH- 1.793e-09 9.172e-10 -8.746 -9.038 -0.291 0.29 - H2O 5.551e+01 9.274e-01 1.744 -0.033 0.000 18.05 -Amm 3.787e+00 - AmmH+ 2.379e+00 1.042e+00 0.376 0.018 -0.359 18.86 - AmmHSO4- 1.408e+00 5.424e-01 0.148 -0.266 -0.414 32.44 - Amm 3.095e-05 5.987e-05 -4.509 -4.223 0.286 24.19 -H(0) 3.689e-22 - H2 1.845e-22 3.568e-22 -21.734 -21.448 0.286 28.61 + H+ 1.051e-05 7.585e-06 -4.979 -5.120 -0.141 0.00 + OH- 1.619e-09 8.394e-10 -8.791 -9.076 -0.285 -0.14 + H2O 5.551e+01 9.301e-01 1.744 -0.031 0.000 18.05 +Amm 3.786e+00 + AmmH+ 2.220e+00 9.922e-01 0.346 -0.003 -0.350 18.81 + AmmHSO4- 1.565e+00 5.035e-01 0.195 -0.298 -0.493 37.62 + Amm 2.894e-05 5.204e-05 -4.538 -4.284 0.255 24.19 +H(0) 4.766e-22 + H2 2.383e-22 4.285e-22 -21.623 -21.368 0.255 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.478 -51.191 0.286 29.98 + O2 0.000e+00 0.000e+00 -51.603 -51.348 0.255 29.98 S(6) 1.893e+00 - AmmHSO4- 1.408e+00 5.424e-01 0.148 -0.266 -0.414 32.44 - SO4-2 4.857e-01 4.617e-02 -0.314 -1.336 -1.022 60.28 - HSO4- 2.134e-05 2.792e-05 -4.671 -4.554 0.117 41.20 + AmmHSO4- 1.565e+00 5.035e-01 0.195 -0.298 -0.493 37.62 + SO4-2 3.274e-01 3.311e-02 -0.485 -1.480 -0.995 57.85 + HSO4- 1.844e-05 2.195e-05 -4.734 -4.659 0.076 41.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.13 -4.22 1.90 Amm - H2(g) -18.36 -21.45 -3.09 H2 + Amm(g) -6.19 -4.28 1.90 Amm + H2(g) -18.28 -21.37 -3.09 H2 H2O(g) -1.67 -0.03 1.63 H2O - O2(g) -48.34 -51.19 -2.85 O2 + O2(g) -48.49 -51.35 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1087,57 +1077,57 @@ Initial solution 17. Elements Molality Moles - Amm 4.272e+00 4.272e+00 + Amm 4.271e+00 4.271e+00 S(6) 2.136e+00 2.136e+00 ----------------------------Description of solution---------------------------- - pH = 5.141 Charge balance + pH = 5.102 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 253766 - Density (g/cm³) = 1.12623 (Iterated) - Volume (L) = 1.13852 - Viscosity (mPa s) = 1.47745 - Activity of water = 0.919 - Ionic strength (mol/kgw) = 3.157e+00 + Specific Conductance (µS/cm, 20°C) = 196990 + Density (g/cm³) = 1.12638 (Iterated) + Volume (L) = 1.13833 + Viscosity (mPa s) = 1.52270 + Activity of water = 0.922 + Ionic strength (mol/kgw) = 2.823e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.518e-14 + Total alkalinity (eq/kg) = -1.412e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = -6.581e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (729 overall) - Total H = 1.152842e+02 - Total O = 6.404970e+01 + Electrical balance (eq) = 2.787e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (755 overall) + Total H = 1.152834e+02 + Total O = 6.404824e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.006e-05 7.221e-06 -4.997 -5.141 -0.144 0.00 - OH- 1.721e-09 8.710e-10 -8.764 -9.060 -0.296 0.68 - H2O 5.551e+01 9.187e-01 1.744 -0.037 0.000 18.05 -Amm 4.272e+00 - AmmH+ 2.646e+00 1.139e+00 0.423 0.057 -0.366 18.91 - AmmHSO4- 1.625e+00 5.910e-01 0.211 -0.228 -0.439 33.74 - Amm 3.035e-05 6.277e-05 -4.518 -4.202 0.316 24.19 -H(0) 3.754e-22 - H2 1.877e-22 3.883e-22 -21.726 -21.411 0.316 28.61 + H+ 1.098e-05 7.906e-06 -4.959 -5.102 -0.143 0.00 + OH- 1.557e-09 7.979e-10 -8.808 -9.098 -0.290 0.23 + H2O 5.551e+01 9.215e-01 1.744 -0.035 0.000 18.05 +Amm 4.271e+00 + AmmH+ 2.479e+00 1.088e+00 0.394 0.037 -0.358 18.86 + AmmHSO4- 1.792e+00 5.492e-01 0.253 -0.260 -0.514 38.60 + Amm 2.859e-05 5.476e-05 -4.544 -4.262 0.282 24.19 +H(0) 4.860e-22 + H2 2.430e-22 4.655e-22 -21.614 -21.332 0.282 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.589 -51.273 0.316 29.98 + O2 0.000e+00 0.000e+00 -51.710 -51.428 0.282 29.98 S(6) 2.136e+00 - AmmHSO4- 1.625e+00 5.910e-01 0.211 -0.228 -0.439 33.74 - SO4-2 5.104e-01 4.599e-02 -0.292 -1.337 -1.045 62.39 - HSO4- 2.029e-05 2.901e-05 -4.693 -4.537 0.155 41.26 + AmmHSO4- 1.792e+00 5.492e-01 0.253 -0.260 -0.514 38.60 + SO4-2 3.437e-01 3.293e-02 -0.464 -1.482 -1.019 59.97 + HSO4- 1.761e-05 2.275e-05 -4.754 -4.643 0.111 41.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.10 -4.20 1.90 Amm - H2(g) -18.32 -21.41 -3.09 H2 + Amm(g) -6.16 -4.26 1.90 Amm + H2(g) -18.24 -21.33 -3.09 H2 H2O(g) -1.67 -0.04 1.63 H2O - O2(g) -48.42 -51.27 -2.85 O2 + O2(g) -48.57 -51.43 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1148,118 +1138,121 @@ Initial solution 18. Elements Molality Moles - Amm 4.781e+00 4.781e+00 - S(6) 2.391e+00 2.391e+00 + Amm 4.780e+00 4.780e+00 + S(6) 2.390e+00 2.390e+00 ----------------------------Description of solution---------------------------- - pH = 5.124 Charge balance + pH = 5.085 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 274539 - Density (g/cm³) = 1.13780 (Iterated) - Volume (L) = 1.15652 - Viscosity (mPa s) = 1.52911 - Activity of water = 0.910 - Ionic strength (mol/kgw) = 3.455e+00 + Specific Conductance (µS/cm, 20°C) = 210358 + Density (g/cm³) = 1.13793 (Iterated) + Volume (L) = 1.15635 + Viscosity (mPa s) = 1.60770 + Activity of water = 0.913 + Ionic strength (mol/kgw) = 3.108e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.258e-14 + Total alkalinity (eq/kg) = -6.524e-15 Temperature (°C) = 20.00 - Electrical balance (eq) = -1.143e-08 + Electrical balance (eq) = -1.613e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (811 overall) - Total H = 1.157935e+02 - Total O = 6.506829e+01 + Iterations = 8 (834 overall) + Total H = 1.157928e+02 + Total O = 6.506694e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.050e-05 7.520e-06 -4.979 -5.124 -0.145 0.00 - OH- 1.653e-09 8.281e-10 -8.782 -9.082 -0.300 1.08 - H2O 5.551e+01 9.097e-01 1.744 -0.041 0.000 18.05 -Amm 4.781e+00 - AmmH+ 2.923e+00 1.239e+00 0.466 0.093 -0.373 18.95 - AmmHSO4- 1.858e+00 6.368e-01 0.269 -0.196 -0.465 34.98 - Amm 2.959e-05 6.556e-05 -4.529 -4.183 0.346 24.19 -H(0) 3.801e-22 - H2 1.901e-22 4.211e-22 -21.721 -21.376 0.346 28.61 + H+ 1.145e-05 8.220e-06 -4.941 -5.085 -0.144 0.00 + OH- 1.499e-09 7.600e-10 -8.824 -9.119 -0.295 0.62 + H2O 5.551e+01 9.126e-01 1.744 -0.040 0.000 18.05 +Amm 4.780e+00 + AmmH+ 2.749e+00 1.187e+00 0.439 0.074 -0.365 18.90 + AmmHSO4- 2.031e+00 5.935e-01 0.308 -0.227 -0.534 39.54 + Amm 2.808e-05 5.744e-05 -4.552 -4.241 0.311 24.19 +H(0) 4.920e-22 + H2 2.460e-22 5.032e-22 -21.609 -21.298 0.311 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.698 -51.352 0.346 29.98 -S(6) 2.391e+00 - AmmHSO4- 1.858e+00 6.368e-01 0.269 -0.196 -0.465 34.98 - SO4-2 5.325e-01 4.556e-02 -0.274 -1.341 -1.068 64.45 - HSO4- 1.909e-05 2.993e-05 -4.719 -4.524 0.195 41.31 + O2 0.000e+00 0.000e+00 -51.815 -51.504 0.311 29.98 +S(6) 2.390e+00 + AmmHSO4- 2.031e+00 5.935e-01 0.308 -0.227 -0.534 39.54 + SO4-2 3.590e-01 3.263e-02 -0.445 -1.486 -1.042 62.05 + HSO4- 1.663e-05 2.344e-05 -4.779 -4.630 0.149 41.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.09 -4.18 1.90 Amm - H2(g) -18.29 -21.38 -3.09 H2 + Amm(g) -6.14 -4.24 1.90 Amm + H2(g) -18.21 -21.30 -3.09 H2 H2O(g) -1.67 -0.04 1.63 H2O - O2(g) -48.50 -51.35 -2.85 O2 + O2(g) -48.65 -51.50 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Initial solution 19. +s.d. in density 0.04 % +s.d. in viscosity 1.33 % +s.d. in conductivity 1.33 % -----------------------------Solution composition------------------------------ Elements Molality Moles Amm 5.319e+00 5.319e+00 - S(6) 2.660e+00 2.660e+00 + S(6) 2.659e+00 2.659e+00 ----------------------------Description of solution---------------------------- - pH = 5.107 Charge balance + pH = 5.069 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 20°C) = 295148 - Density (g/cm³) = 1.14941 (Iterated) - Volume (L) = 1.17578 - Viscosity (mPa s) = 1.58053 - Activity of water = 0.900 - Ionic strength (mol/kgw) = 3.764e+00 + Specific Conductance (µS/cm, 20°C) = 223116 + Density (g/cm³) = 1.14949 (Iterated) + Volume (L) = 1.17566 + Viscosity (mPa s) = 1.70101 + Activity of water = 0.903 + Ionic strength (mol/kgw) = 3.406e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.324e-14 + Total alkalinity (eq/kg) = -4.736e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = -2.319e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (909 overall) - Total H = 1.163316e+02 - Total O = 6.614464e+01 + Electrical balance (eq) = 4.485e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (920 overall) + Total H = 1.163311e+02 + Total O = 6.614358e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.094e-05 7.819e-06 -4.961 -5.107 -0.146 0.00 - OH- 1.588e-09 7.881e-10 -8.799 -9.103 -0.304 1.49 - H2O 5.551e+01 9.002e-01 1.744 -0.046 0.000 18.05 + H+ 1.190e-05 8.527e-06 -4.924 -5.069 -0.145 0.00 + OH- 1.445e-09 7.251e-10 -8.840 -9.140 -0.299 1.02 + H2O 5.551e+01 9.032e-01 1.744 -0.044 0.000 18.05 Amm 5.319e+00 - AmmH+ 3.212e+00 1.342e+00 0.507 0.128 -0.379 19.00 - AmmHSO4- 2.107e+00 6.798e-01 0.324 -0.168 -0.491 36.19 - Amm 2.870e-05 6.829e-05 -4.542 -4.166 0.376 24.19 -H(0) 3.828e-22 - H2 1.914e-22 4.553e-22 -21.718 -21.342 0.376 28.61 + AmmH+ 3.033e+00 1.289e+00 0.482 0.110 -0.372 18.95 + AmmHSO4- 2.286e+00 6.367e-01 0.359 -0.196 -0.555 40.44 + Amm 2.745e-05 6.014e-05 -4.562 -4.221 0.341 24.19 +H(0) 4.943e-22 + H2 2.471e-22 5.415e-22 -21.607 -21.266 0.341 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.806 -51.429 0.376 29.98 -S(6) 2.660e+00 - AmmHSO4- 2.107e+00 6.798e-01 0.324 -0.168 -0.491 36.19 - SO4-2 5.522e-01 4.491e-02 -0.258 -1.348 -1.090 66.47 - HSO4- 1.776e-05 3.068e-05 -4.751 -4.513 0.237 41.36 + O2 0.000e+00 0.000e+00 -51.917 -51.577 0.341 29.98 +S(6) 2.659e+00 + AmmHSO4- 2.286e+00 6.367e-01 0.359 -0.196 -0.555 40.44 + SO4-2 3.736e-01 3.223e-02 -0.428 -1.492 -1.064 64.12 + HSO4- 1.555e-05 2.401e-05 -4.808 -4.620 0.189 41.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -6.07 -4.17 1.90 Amm - H2(g) -18.25 -21.34 -3.09 H2 - H2O(g) -1.68 -0.05 1.63 H2O - O2(g) -48.57 -51.43 -2.85 O2 + Amm(g) -6.12 -4.22 1.90 Amm + H2(g) -18.18 -21.27 -3.09 H2 + H2O(g) -1.68 -0.04 1.63 H2O + O2(g) -48.72 -51.58 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1269,6 +1262,10 @@ End of simulation. ------------------ ------------------------------------ -Reading input data for simulation 3. +Reading input data for simulation 2. ------------------------------------ +------------------------------- +End of Run after 1.811 Seconds. +------------------------------- + diff --git a/mytest/NH4_2_SO4_101.sel b/mytest/NH4_2_SO4_101.sel index 2abced91b..0632784b8 100644 --- a/mytest/NH4_2_SO4_101.sel +++ b/mytest/NH4_2_SO4_101.sel @@ -1,20 +1,20 @@ Mu SC - 0.097971671830 8076.9367964783 - 0.184504431861 15175.2687464950 - 0.345808117162 28607.6623530014 - 0.498257279987 41485.2079182506 - 0.643659196858 53854.7741941880 - 0.787511032992 66118.7363060185 - 0.927272834248 78018.6382199224 - 1.067175184803 89886.4136420135 - 1.204339522557 101457.4336401633 - 1.340902702454 112897.8596564198 - 1.477200753446 124224.0806495428 - 1.750099086680 146588.1215786802 - 2.023354654496 168517.5092585997 - 2.300099333160 190213.9721172613 - 2.580134694396 211611.2953615469 - 2.864716964632 232751.5135759168 - 3.156599253950 253766.4982496071 - 3.455436189750 274539.4193287957 - 3.764045232277 295148.6222309535 + 0.092881154986 7672.8299359576 + 0.171277534680 14098.2162432737 + 0.313461627481 25839.1499504610 + 0.445470587691 36776.7853713844 + 0.570444835985 47086.9065310941 + 0.693812201710 57165.6875256579 + 0.813773598163 66833.1512016363 + 0.934195057536 76375.9664212490 + 1.052749785578 85590.5362404281 + 1.171379129413 94615.2123732744 + 1.290449368941 103464.0502148604 + 1.531083489703 120671.5915120308 + 1.775225567828 137171.3504255606 + 2.025863353522 153088.9068109570 + 2.282957839851 168347.9262345918 + 2.547751047922 182957.4512050638 + 2.822911961971 196990.2463883650 + 3.108218592050 210358.9142939051 + 3.406463133404 223116.0097521876