diff --git a/phreeqc3-examples/ex21 b/phreeqc3-examples/ex21 index 8b043549..e255d814 100644 --- a/phreeqc3-examples/ex21 +++ b/phreeqc3-examples/ex21 @@ -12,13 +12,13 @@ SOLUTION_MASTER_SPECIES Cs Cs+ 0.0 132.905 132.905 SOLUTION_SPECIES # start with finding tortuosity from HTO - Hto = Hto; log_k 0; -gamma 1e5 0; -dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5 -# estimate f_free and f_DL_charge, increase tortuosity - Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.17e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73 + Hto = Hto; log_k 0; -gamma 1e5 0; -dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated. +# estimate f_free and f_DL_charge, increase tortuosity + Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5 # use erm_ddl to fit Na - Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.39 + Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3 # use interlayer diffusion to fit Cs - Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.39 + Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -81,7 +81,7 @@ USER_PUNCH 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) # 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) # adapted for the harmonic mean calc's in version 3.4.2 -140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) +140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) 151 correct_$ = ' false' # 152 correct_$ = ' true' # if 'true' correct the co-ion concentrations in the Donnan volume @@ -110,10 +110,10 @@ USER_PUNCH 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells -390 f_free = 0.02 # fraction of free pore water (0.01 - 1) -400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer -# 400 f_free = 0.1 : f_DL_charge = 0.47 # higher f_free ===> higher f_DL_charge, found from Cl- and Na+ -410 tort_n = -0.975 # exponent in Archie's law, found from HTO +390 f_free = 0.11 # fraction of free pore water (0.01 - 1) +400 f_DL_charge = 0.48 # fraction of CEC charge in electrical double layer +# 400 f_free = 0.2 : f_DL_charge = 0.5 # higher f_free ===> higher f_DL_charge, found from Cl- and Na+ +410 tort_n = -1.00 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor 430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion 440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation diff --git a/phreeqc3-examples/ex21.out b/phreeqc3-examples/ex21.out index c2413c73..0d4c7f73 100644 --- a/phreeqc3-examples/ex21.out +++ b/phreeqc3-examples/ex21.out @@ -1,4 +1,4 @@ - Input file: ../examples/ex21 + Input file: ex21 Output file: ex21.out Database file: ../database/phreeqc.dat @@ -13,7 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES - CALCULATE_VALUES + MEAN_GAMMAS RATES END ------------------------------------ @@ -33,21 +33,21 @@ Reading input data for simulation 1. Hto = Hto log_k 0 gamma 1e5 0 - dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5 + dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated. Cl_tr- = Cl_tr- log_k 0 gamma 3.5 0.015 - dw 1.17e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73 + dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5 Na_tr+ = Na_tr+ log_k 0 gamma 4.0 0.075 - dw 1.33e-9 0 0 0 0 0 0.5 - erm_ddl 1.39 + dw 1.33e-9 0 0 0 0 0 0.5 + erm_ddl 1.3 Cs+ = Cs+ log_k 0 gamma 3.5 0.015 - dw 2.07e-9 0 0 0 0 0 0.5 - erm_ddl 1.39 + dw 2.07e-9 0 0 0 0 0 0.5 + erm_ddl 1.3 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -199,7 +199,7 @@ Reading input data for simulation 2. 110 thickn_clay = r_ext - r_int # clay thickness / m 120 por_clay = 0.159 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) - 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) + 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) 151 correct_$ = ' false' 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) @@ -219,9 +219,9 @@ Reading input data for simulation 2. 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells - 390 f_free = 0.02 # fraction of free pore water (0.01 - 1) - 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer - 410 tort_n = -0.975 # exponent in Archie's law, found from HTO + 390 f_free = 0.11 # fraction of free pore water (0.01 - 1) + 400 f_DL_charge = 0.48 # fraction of CEC charge in electrical double layer + 410 tort_n = -1.00 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor 430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion 440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation @@ -436,15 +436,15 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (µS/cm, 23°C) = 29068 + Specific Conductance (µS/cm, 23°C) = 29069 Density (g/cm³) = 1.01168 - Volume (L) = 0.20146 - Viscosity (mPa s) = 0.96933 + Volume (L) = 0.20147 + Viscosity (mPa s) = 0.96935 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.633e-01 Mass of water (kg) = 2.000e-01 - Total carbon (mol/kg) = 4.808e-04 - Total CO2 (mol/kg) = 4.808e-04 + Total carbon (mol/kg) = 4.811e-04 + Total CO2 (mol/kg) = 4.811e-04 Temperature (°C) = 23.00 Electrical balance (eq) = -1.312e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 @@ -460,26 +460,26 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. OH- 5.188e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 -C(4) 4.808e-04 - HCO3- 3.732e-04 2.653e-04 -3.428 -3.576 -0.148 25.30 - NaHCO3 3.141e-05 3.713e-05 -4.503 -4.430 0.073 31.75 - CaHCO3+ 3.053e-05 2.211e-05 -4.515 -4.655 -0.140 9.84 - MgHCO3+ 2.162e-05 1.458e-05 -4.665 -4.836 -0.171 5.70 - CO2 1.470e-05 1.553e-05 -4.833 -4.809 0.024 34.33 - CaCO3 4.764e-06 5.180e-06 -5.322 -5.286 0.036 -14.61 - MgCO3 1.916e-06 2.083e-06 -5.718 -5.681 0.036 -17.09 - CO3-2 1.860e-06 4.753e-07 -5.731 -6.323 -0.593 -1.75 - SrHCO3+ 6.993e-07 4.972e-07 -6.155 -6.303 -0.148 (0) - KHCO3 1.203e-07 1.212e-07 -6.920 -6.916 0.003 41.01 - SrCO3 3.451e-08 3.752e-08 -7.462 -7.426 0.036 -14.14 - (CO2)2 3.810e-12 4.142e-12 -11.419 -11.383 0.036 68.67 +C(4) 4.811e-04 + HCO3- 3.911e-04 2.781e-04 -3.408 -3.556 -0.148 25.30 + NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 + MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 + CO2 1.541e-05 1.628e-05 -4.812 -4.788 0.024 34.33 + CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80 + CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 + MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 + CO3-2 1.949e-06 4.981e-07 -5.710 -6.303 -0.593 -1.75 + SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) + KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 + SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 + (CO2)2 4.185e-12 4.551e-12 -11.378 -11.342 0.036 68.67 Ca 2.580e-02 - Ca+2 2.427e-02 6.744e-03 -1.615 -2.171 -0.556 -17.03 - CaSO4 1.495e-03 1.625e-03 -2.825 -2.789 0.036 7.42 - CaHCO3+ 3.053e-05 2.211e-05 -4.515 -4.655 -0.140 9.84 - CaCO3 4.764e-06 5.180e-06 -5.322 -5.286 0.036 -14.61 - CaOH+ 6.029e-08 4.411e-08 -7.220 -7.355 -0.136 (0) - CaHSO4+ 3.566e-10 2.609e-10 -9.448 -9.584 -0.136 (0) + Ca+2 2.429e-02 6.749e-03 -1.615 -2.171 -0.556 -17.03 + CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 + CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80 + CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 + CaOH+ 6.034e-08 4.414e-08 -7.219 -7.355 -0.136 (0) + CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) Cl 3.000e-01 Cl- 3.000e-01 2.018e-01 -0.523 -0.695 -0.172 18.53 HCl 1.239e-09 1.768e-09 -8.907 -8.752 0.155 (0) @@ -489,50 +489,50 @@ Hto 1.140e-09 Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) K 1.610e-03 K+ 1.584e-03 1.057e-03 -2.800 -2.976 -0.176 9.40 - KSO4- 2.634e-05 2.196e-05 -4.579 -4.658 -0.079 13.22 - KHCO3 1.203e-07 1.212e-07 -6.920 -6.916 0.003 41.01 + KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 + KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 Mg 1.690e-02 - Mg+2 1.548e-02 4.737e-03 -1.810 -2.324 -0.514 -20.64 - MgSO4 1.371e-03 1.621e-03 -2.863 -2.790 0.073 -8.62 - Mg(SO4)2-2 2.393e-05 7.622e-06 -4.621 -5.118 -0.497 27.97 - MgHCO3+ 2.162e-05 1.458e-05 -4.665 -4.836 -0.171 5.70 - MgCO3 1.916e-06 2.083e-06 -5.718 -5.681 0.036 -17.09 - MgOH+ 7.695e-07 5.652e-07 -6.114 -6.248 -0.134 (0) + Mg+2 1.548e-02 4.737e-03 -1.810 -2.325 -0.514 -20.64 + MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 + Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 + MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 + MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 + MgOH+ 7.694e-07 5.651e-07 -6.114 -6.248 -0.134 (0) Na 2.400e-01 Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85 - NaSO4- 5.252e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 - NaHCO3 3.141e-05 3.713e-05 -4.503 -4.430 0.073 31.75 + NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 + NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 NaOH 5.351e-18 5.818e-18 -17.272 -17.235 0.036 (0) O(0) 2.438e-04 O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24 S(6) 1.410e-02 - SO4-2 5.877e-03 1.376e-03 -2.231 -2.861 -0.631 32.28 - NaSO4- 5.252e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 - CaSO4 1.495e-03 1.625e-03 -2.825 -2.789 0.036 7.42 - MgSO4 1.371e-03 1.621e-03 -2.863 -2.790 0.073 -8.62 - SrSO4 3.161e-05 3.437e-05 -4.500 -4.464 0.036 24.16 - KSO4- 2.634e-05 2.196e-05 -4.579 -4.658 -0.079 13.22 - Mg(SO4)2-2 2.393e-05 7.622e-06 -4.621 -5.118 -0.497 27.97 + SO4-2 5.877e-03 1.376e-03 -2.231 -2.862 -0.631 32.29 + NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 + CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 + MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 + SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 + KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 + Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 HSO4- 4.398e-09 3.217e-09 -8.357 -8.493 -0.136 40.64 - CaHSO4+ 3.566e-10 2.609e-10 -9.448 -9.584 -0.136 (0) + CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) Sr 5.050e-04 - Sr+2 4.727e-04 1.312e-04 -3.325 -3.882 -0.557 -16.74 - SrSO4 3.161e-05 3.437e-05 -4.500 -4.464 0.036 24.16 - SrHCO3+ 6.993e-07 4.972e-07 -6.155 -6.303 -0.148 (0) - SrCO3 3.451e-08 3.752e-08 -7.462 -7.426 0.036 -14.14 - SrOH+ 3.781e-10 2.652e-10 -9.422 -9.576 -0.154 (0) + Sr+2 4.726e-04 1.312e-04 -3.325 -3.882 -0.557 -16.74 + SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 + SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) + SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 + SrOH+ 3.780e-10 2.652e-10 -9.422 -9.576 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(296 K, 1 atm) Anhydrite -0.78 -5.03 -4.26 CaSO4 - Aragonite -0.17 -8.49 -8.32 CaCO3 + Aragonite -0.15 -8.47 -8.32 CaCO3 Arcanite -6.91 -8.81 -1.91 K2SO4 - Calcite -0.03 -8.49 -8.47 CaCO3 + Calcite -0.01 -8.47 -8.47 CaCO3 Celestite -0.10 -6.74 -6.65 SrSO4 - CO2(g) -3.36 -4.81 -1.44 CO2 - Dolomite -0.09 -17.14 -17.05 CaMg(CO3)2 + CO2(g) -3.34 -4.79 -1.44 CO2 + Dolomite -0.05 -17.10 -17.05 CaMg(CO3)2 Epsomite -3.47 -5.22 -1.75 MgSO4:7H2O Gypsum -0.46 -5.04 -4.58 CaSO4:2H2O H2(g) -41.48 -44.58 -3.10 H2 @@ -542,7 +542,7 @@ Sr 5.050e-04 Kieserite -4.02 -5.19 -1.17 MgSO4:H2O Mirabilite -3.12 -4.44 -1.33 Na2SO4:10H2O O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 - Strontianite -0.94 -10.21 -9.27 SrCO3 + Strontianite -0.92 -10.18 -9.27 SrCO3 Sylvite -4.56 -3.67 0.89 KCl Thenardite -4.11 -4.40 -0.29 Na2SO4 @@ -579,7 +579,7 @@ Reading input data for simulation 3. Fe(2) 0.0 Alkalinity 0.476 SOLUTION 5 - water 1.3217e-05 + water 7.2695e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -594,15 +594,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 5 equilibrate 5 - Su_ 3.8224e-04 5.2840e+05 6.6087e-04 + Su_ 5.4363e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 5 equilibrate 5 - X 4.6718e-04 + X 5.8893e-04 SOLUTION 6 - water 1.6259e-05 + water 8.9423e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -617,15 +617,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 6 equilibrate 6 - Su_ 4.7019e-04 5.2840e+05 8.1293e-04 + Su_ 6.6871e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 6 equilibrate 6 - X 5.7468e-04 + X 7.2444e-04 SOLUTION 7 - water 1.9300e-05 + water 1.0615e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -640,15 +640,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 7 equilibrate 7 - Su_ 5.5814e-04 5.2840e+05 9.6500e-04 + Su_ 7.9380e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 7 equilibrate 7 - X 6.8218e-04 + X 8.5995e-04 SOLUTION 8 - water 2.2341e-05 + water 1.2288e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -663,15 +663,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 8 equilibrate 8 - Su_ 6.4610e-04 5.2840e+05 1.1171e-03 + Su_ 9.1889e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 8 equilibrate 8 - X 7.8967e-04 + X 9.9547e-04 SOLUTION 9 - water 2.5383e-05 + water 1.3960e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -686,15 +686,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 9 equilibrate 9 - Su_ 7.3405e-04 5.2840e+05 1.2691e-03 + Su_ 1.0440e-03 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 9 equilibrate 9 - X 8.9717e-04 + X 1.1310e-03 SOLUTION 10 - water 2.8424e-05 + water 1.5633e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -709,15 +709,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 10 equilibrate 10 - Su_ 8.2200e-04 5.2840e+05 1.4212e-03 + Su_ 1.1691e-03 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 10 equilibrate 10 - X 1.0047e-03 + X 1.2665e-03 SOLUTION 11 - water 3.1465e-05 + water 1.7306e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -732,15 +732,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 11 equilibrate 11 - Su_ 9.0996e-04 5.2840e+05 1.5733e-03 + Su_ 1.2942e-03 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 11 equilibrate 11 - X 1.1122e-03 + X 1.4020e-03 SOLUTION 12 - water 3.4507e-05 + water 1.8979e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -755,15 +755,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 12 equilibrate 12 - Su_ 9.9791e-04 5.2840e+05 1.7253e-03 + Su_ 1.4192e-03 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 12 equilibrate 12 - X 1.2197e-03 + X 1.5375e-03 SOLUTION 13 - water 3.7548e-05 + water 2.0651e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -778,15 +778,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 13 equilibrate 13 - Su_ 1.0859e-03 5.2840e+05 1.8774e-03 + Su_ 1.5443e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 13 equilibrate 13 - X 1.3272e-03 + X 1.6730e-03 SOLUTION 14 - water 4.0589e-05 + water 2.2324e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -801,15 +801,15 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 14 equilibrate 14 - Su_ 1.1738e-03 5.2840e+05 2.0295e-03 + Su_ 1.6694e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 14 equilibrate 14 - X 1.4347e-03 + X 1.8085e-03 SOLUTION 15 - water 4.3631e-05 + water 2.3997e-04 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -824,13 +824,13 @@ Reading input data for simulation 3. Alkalinity 0.476 SURFACE 15 equilibrate 15 - Su_ 1.2618e-03 5.2840e+05 2.1815e-03 + Su_ 1.7945e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - donnan 1.8546e-09 viscosity calc correct false + donnan 1.6843e-09 viscosity calc correct false EXCHANGE 15 equilibrate 15 - X 1.5422e-03 + X 1.9441e-03 SOLUTION 16 water 5.0266e-03 pH 7.6 @@ -879,29 +879,29 @@ Reading input data for simulation 3. MIX 3 4 6.6932e-04 MIX 4 - 5 2.0070e-04 + 5 1.9357e-04 MIX 5 - 6 1.6165e-04 + 6 1.5439e-04 MIX 6 - 7 1.9501e-04 + 7 1.8625e-04 MIX 7 - 8 2.2837e-04 + 8 2.1811e-04 MIX 8 - 9 2.6173e-04 + 9 2.4997e-04 MIX 9 - 10 2.9509e-04 + 10 2.8183e-04 MIX 10 - 11 3.2845e-04 + 11 3.1369e-04 MIX 11 - 12 3.6180e-04 + 12 3.4555e-04 MIX 12 - 13 3.9516e-04 + 13 3.7741e-04 MIX 13 - 14 4.2852e-04 + 14 4.0927e-04 MIX 14 - 15 4.6188e-04 + 15 4.4113e-04 MIX 15 - 16 7.9394e-04 + 16 7.6509e-04 MIX 16 17 4.2533e-03 END @@ -913,7 +913,7 @@ Reading input data for simulation 3. bcond 1 2 stagnant 15 timest 1.5429e+03 - multi_d true 2.5000e-09 1.5900e-01 0.0 9.7500e-01 + multi_d true 2.5000e-09 1.5900e-01 0.0 1 interlayer_d true 0.001 0.0 1300 punch_frequency 14 punch_cells 17 @@ -939,3 +939,7 @@ Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... END +-------------------------------- +End of Run after 54.706 Seconds. +-------------------------------- + diff --git a/phreeqc3-examples/radial b/phreeqc3-examples/radial index dde9f8dc..813fce04 100644 --- a/phreeqc3-examples/radial +++ b/phreeqc3-examples/radial @@ -9,137 +9,137 @@ SOLUTION 4; -water 1.3963e-03 # cells in Opalinus Clay... -SOLUTION 5; -water 1.3217e-05 +SOLUTION 5; -water 7.2695e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 5; -equil 5; - Su_ 3.8224e-04 5.2840e+05 6.6087e-04 + Su_ 5.4363e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 5; -equil 5; - X 4.6718e-04 + X 5.8893e-04 -SOLUTION 6; -water 1.6259e-05 +SOLUTION 6; -water 8.9423e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 6; -equil 6; - Su_ 4.7019e-04 5.2840e+05 8.1293e-04 + Su_ 6.6871e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 6; -equil 6; - X 5.7468e-04 + X 7.2444e-04 -SOLUTION 7; -water 1.9300e-05 +SOLUTION 7; -water 1.0615e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 7; -equil 7; - Su_ 5.5814e-04 5.2840e+05 9.6500e-04 + Su_ 7.9380e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 7; -equil 7; - X 6.8218e-04 + X 8.5995e-04 -SOLUTION 8; -water 2.2341e-05 +SOLUTION 8; -water 1.2288e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 8; -equil 8; - Su_ 6.4610e-04 5.2840e+05 1.1171e-03 + Su_ 9.1889e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 8; -equil 8; - X 7.8967e-04 + X 9.9547e-04 -SOLUTION 9; -water 2.5383e-05 +SOLUTION 9; -water 1.3960e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 9; -equil 9; - Su_ 7.3405e-04 5.2840e+05 1.2691e-03 + Su_ 1.0440e-03 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 9; -equil 9; - X 8.9717e-04 + X 1.1310e-03 -SOLUTION 10; -water 2.8424e-05 +SOLUTION 10; -water 1.5633e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 10; -equil 10; - Su_ 8.2200e-04 5.2840e+05 1.4212e-03 + Su_ 1.1691e-03 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 10; -equil 10; - X 1.0047e-03 + X 1.2665e-03 -SOLUTION 11; -water 3.1465e-05 +SOLUTION 11; -water 1.7306e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 11; -equil 11; - Su_ 9.0996e-04 5.2840e+05 1.5733e-03 + Su_ 1.2942e-03 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 11; -equil 11; - X 1.1122e-03 + X 1.4020e-03 -SOLUTION 12; -water 3.4507e-05 +SOLUTION 12; -water 1.8979e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 12; -equil 12; - Su_ 9.9791e-04 5.2840e+05 1.7253e-03 + Su_ 1.4192e-03 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 12; -equil 12; - X 1.2197e-03 + X 1.5375e-03 -SOLUTION 13; -water 3.7548e-05 +SOLUTION 13; -water 2.0651e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 13; -equil 13; - Su_ 1.0859e-03 5.2840e+05 1.8774e-03 + Su_ 1.5443e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 13; -equil 13; - X 1.3272e-03 + X 1.6730e-03 -SOLUTION 14; -water 4.0589e-05 +SOLUTION 14; -water 2.2324e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 14; -equil 14; - Su_ 1.1738e-03 5.2840e+05 2.0295e-03 + Su_ 1.6694e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 14; -equil 14; - X 1.4347e-03 + X 1.8085e-03 -SOLUTION 15; -water 4.3631e-05 +SOLUTION 15; -water 2.3997e-04 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 SURFACE 15; -equil 15; - Su_ 1.2618e-03 5.2840e+05 2.1815e-03 + Su_ 1.7945e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - -Donnan 1.8546e-09 viscosity calc correct false + -Donnan 1.6843e-09 viscosity calc correct false EXCHANGE 15; -equil 15; - X 1.5422e-03 + X 1.9441e-03 # tracer-out filter cells... @@ -170,18 +170,18 @@ END # mixing factors... MIX 3; 4 6.6932e-04 -MIX 4; 5 2.0070e-04 -MIX 5; 6 1.6165e-04 -MIX 6; 7 1.9501e-04 -MIX 7; 8 2.2837e-04 -MIX 8; 9 2.6173e-04 -MIX 9; 10 2.9509e-04 -MIX 10; 11 3.2845e-04 -MIX 11; 12 3.6180e-04 -MIX 12; 13 3.9516e-04 -MIX 13; 14 4.2852e-04 -MIX 14; 15 4.6188e-04 -MIX 15; 16 7.9394e-04 +MIX 4; 5 1.9357e-04 +MIX 5; 6 1.5439e-04 +MIX 6; 7 1.8625e-04 +MIX 7; 8 2.1811e-04 +MIX 8; 9 2.4997e-04 +MIX 9; 10 2.8183e-04 +MIX 10; 11 3.1369e-04 +MIX 11; 12 3.4555e-04 +MIX 12; 13 3.7741e-04 +MIX 13; 14 4.0927e-04 +MIX 14; 15 4.4113e-04 +MIX 15; 16 7.6509e-04 MIX 16; 17 4.2533e-03 END TRANSPORT @@ -189,7 +189,7 @@ TRANSPORT -shifts 1120 -flow diff; -cells 1; -bcon 1 2; -stag 15 -time 1.5429e+03 - -multi_D true 2.5000e-09 1.5900e-01 0.0 9.7500e-01 + -multi_D true 2.5000e-09 1.5900e-01 0.0 1 -interlayer_D true 0.001 0.0 1300 -punch_fr 14; -punch_c 17 USER_GRAPH 1 Example 21