diff --git a/ex21 b/ex21 index 28d33213..61947398 100644 --- a/ex21 +++ b/ex21 @@ -1,6 +1,9 @@ +#DATABASE ../database/phreeqc.dat TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 +# NEW: viscosity effects in solution and Donnan EDL, (and, possibly correct co-ion in Donnan layer to the DLVO values) + +KNOBS; -tol 1e-16; -diagonal_scale true -KNOBS; -tol 1e-16 SOLUTION_MASTER_SPECIES # element species alk gfw_formula element_gfw Hto Hto 0.0 20 20 @@ -8,14 +11,14 @@ SOLUTION_MASTER_SPECIES Cl_tr Cl_tr- 0.0 36 36 Cs Cs+ 0.0 132.905 132.905 SOLUTION_SPECIES - Hto = Hto; log_k 0; -gamma 1e6 0; -dw 2.236e-9 - # Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23 - # Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 - # Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23 -# adapted for the harmonic mean calc's in version 3.4.2 - Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6 - Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 - Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6 +# 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 +# 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 +# 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 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -49,7 +52,7 @@ SOLUTION 3 tracer solution 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 -# uncomment tracer concentrations and kg water 1 by 1... +# uncomment tracer concentrations and kg water 1 by 1... (the experimental water volumes are different) Hto 1.14e-6; -water 0.2 # Cl_tr 2.505e-2; -water 0.502 # Cs 1; Na_tr 1.87e-7; -water 1.02 @@ -79,7 +82,9 @@ USER_PUNCH # 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) -150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/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 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' @@ -101,20 +106,19 @@ USER_PUNCH 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) # Define model parameters... -350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) +350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells -390 f_free = 0.117 # fraction of free pore water (0.01 - 1) +390 f_free = 0.02 # fraction of free pore water (0.01 - 1) 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer -410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters +# 400 f_free = 0.1 : f_DL_charge = 0.47 # higher f_free ===> higher f_DL_charge, found from Cl- and Na+ +410 tort_n = -0.975 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor -430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion -# 440 G_IL = 700 # geometrical factor for clay interlayers - # adapted for the harmonic mean calc's in version 3.4.2 -440 G_IL = 1300 # geometrical factor for clay interlayers +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 450 punch_time = 60 * 60 * 6 # punch time / seconds -460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization +460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 @@ -165,7 +169,7 @@ USER_PUNCH 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) -930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) +930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 960 r1 = r1 + x @@ -197,7 +201,7 @@ USER_PUNCH # Define mixing factors for the diffusive flux between cells 1 and 2: # J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1) - # Multiply with dt * A / (V = 1e-3 m³). (Actual volumes are given with SOLUTION; -water) + # Multiply with dt * A / (V = 1e-3 m³). (Actual volumes are given with SOLUTION; -water) # Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc. 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 diff --git a/ex21.out b/ex21.out index b97d6ce4..44e054a0 100644 --- a/ex21.out +++ b/ex21.out @@ -1,4 +1,4 @@ - Input file: ../examples/ex21 + Input file: ex21 Output file: ex21.out Database file: ../database/phreeqc.dat @@ -13,15 +13,18 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ + DATABASE ../database/phreeqc.dat TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 KNOBS tolerance 1e-16 + diagonal_scale true SOLUTION_MASTER_SPECIES Hto Hto 0.0 20 20 Na_tr Na_tr+ 0.0 22 22 @@ -30,22 +33,22 @@ Reading input data for simulation 1. SOLUTION_SPECIES Hto = Hto log_k 0 - gamma 1e6 0 - dw 2.236e-9 - Na_tr+ = Na_tr+ - log_k 0 - gamma 4.0 0.075 - dw 1.33e-9 - erm_ddl 1.6 + gamma 1e5 0 + dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5 Cl_tr- = Cl_tr- log_k 0 gamma 3.5 0.015 - dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 + dw 1.17e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73 + 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 Cs+ = Cs+ log_k 0 gamma 3.5 0.015 - dw 2.07e-9 - erm_ddl 1.6 + dw 2.07e-9 0 0 0 0 0 0.5 + erm_ddl 1.39 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -107,15 +110,15 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 123 - Density (g/cm³) = 0.99708 + Specific Conductance (µS/cm, 25°C) = 122 + Density (g/cm³) = 0.99708 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.417e-09 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.417e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -198,7 +201,8 @@ Reading input data for simulation 2. 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) - 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/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$(4) 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) @@ -212,18 +216,18 @@ Reading input data for simulation 2. 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) - 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) + 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells - 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) + 390 f_free = 0.02 # fraction of free pore water (0.01 - 1) 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer - 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters + 410 tort_n = -0.975 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor - 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion - 440 G_IL = 1300 # geometrical factor for clay interlayers + 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 450 punch_time = 60 * 60 * 6 # punch time / seconds - 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization + 460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 @@ -264,7 +268,7 @@ Reading input data for simulation 2. 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) - 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 960 r1 = r1 + x @@ -433,16 +437,16 @@ 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) = 28957 - Density (g/cm³) = 1.01168 + Specific Conductance (µS/cm, 23°C) = 29068 + Density (g/cm³) = 1.01168 Volume (L) = 0.20146 - Viscosity (mPa s) = 0.96825 + Viscosity (mPa s) = 0.96933 Activity of water = 0.990 - Ionic strength (mol/kgw) = 3.653e-01 + Ionic strength (mol/kgw) = 3.633e-01 Mass of water (kg) = 2.000e-01 - Total carbon (mol/kg) = 4.811e-04 - Total CO2 (mol/kg) = 4.811e-04 - Temperature (°C) = 23.00 + Total carbon (mol/kg) = 4.808e-04 + Total CO2 (mol/kg) = 4.808e-04 + Temperature (°C) = 23.00 Electrical balance (eq) = -1.312e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 Iterations = 6 @@ -454,92 +458,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.191e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 - H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 + 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) 4.811e-04 - HCO3- 3.809e-04 2.707e-04 -3.419 -3.568 -0.148 25.73 - CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 - NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 - MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 - CO2 1.499e-05 1.585e-05 -4.824 -4.800 0.024 34.33 - CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 - MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 - CO3-2 1.901e-06 4.849e-07 -5.721 -6.314 -0.593 -1.67 - SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) - SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 - (CO2)2 3.964e-12 4.312e-12 -11.402 -11.365 0.037 68.67 +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 Ca 2.580e-02 - Ca+2 2.384e-02 6.616e-03 -1.623 -2.179 -0.557 -17.02 - CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 - CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 - CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 - CaOH+ 5.916e-08 4.327e-08 -7.228 -7.364 -0.136 (0) - CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) + 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) Cl 3.000e-01 - Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 - HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.155 (0) + 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) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 + H2 0.000e+00 0.000e+00 -44.617 -44.580 0.036 28.61 Hto 1.140e-09 Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) K 1.610e-03 - K+ 1.595e-03 1.064e-03 -2.797 -2.973 -0.176 9.40 - KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 + 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 Mg 1.690e-02 - Mg+2 1.509e-02 4.612e-03 -1.821 -2.336 -0.515 -20.64 - MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 - Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 - MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 - MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 - MgOH+ 7.495e-07 5.502e-07 -6.125 -6.259 -0.134 (0) + 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) Na 2.400e-01 - Na+ 2.374e-01 1.721e-01 -0.624 -0.764 -0.140 -0.85 - NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 - NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 - NaOH 5.408e-18 5.883e-18 -17.267 -17.230 0.037 (0) -O(0) 2.437e-04 - O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 + 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 + 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 7.729e-03 1.805e-03 -2.112 -2.743 -0.632 16.64 - NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 - CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 - MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 - SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 - Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 - KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 - HSO4- 5.771e-09 4.222e-09 -8.239 -8.374 -0.136 40.64 - CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) + 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 + 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) Sr 5.050e-04 - Sr+2 4.637e-04 1.285e-04 -3.334 -3.891 -0.557 -16.73 - SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 - SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) - SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 - SrOH+ 3.705e-10 2.598e-10 -9.431 -9.585 -0.154 (0) + 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) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(296 K, 1 atm) - Anhydrite -0.67 -4.92 -4.26 CaSO4 + Anhydrite -0.78 -5.03 -4.26 CaSO4 Aragonite -0.17 -8.49 -8.32 CaCO3 - Arcanite -6.78 -8.69 -1.91 K2SO4 + Arcanite -6.91 -8.81 -1.91 K2SO4 Calcite -0.03 -8.49 -8.47 CaCO3 - Celestite 0.01 -6.63 -6.65 SrSO4 - CO2(g) -3.36 -4.80 -1.44 CO2 + 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 - Epsomite -3.36 -5.11 -1.75 MgSO4:7H2O - Gypsum -0.35 -4.93 -4.58 CaSO4:2H2O + 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 H2O(g) -1.56 -0.00 1.55 H2O Halite -3.03 -1.46 1.57 NaCl - Hexahydrite -3.54 -5.11 -1.57 MgSO4:6H2O - Kieserite -3.91 -5.08 -1.17 MgSO4:H2O - Mirabilite -2.99 -4.32 -1.33 Na2SO4:10H2O + Hexahydrite -3.64 -5.21 -1.57 MgSO4:6H2O + 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 Sylvite -4.56 -3.67 0.89 KCl - Thenardite -3.98 -4.27 -0.29 Na2SO4 + Thenardite -4.11 -4.40 -0.29 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -574,7 +580,7 @@ Reading input data for simulation 3. Fe(2) 0.0 Alkalinity 0.476 SOLUTION 5 - water 7.7322e-05 + water 1.3217e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -592,12 +598,12 @@ Reading input data for simulation 3. Su_ 3.8224e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 5 equilibrate 5 X 4.6718e-04 SOLUTION 6 - water 9.5113e-05 + water 1.6259e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -615,12 +621,12 @@ Reading input data for simulation 3. Su_ 4.7019e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 6 equilibrate 6 X 5.7468e-04 SOLUTION 7 - water 1.1291e-04 + water 1.9300e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -638,12 +644,12 @@ Reading input data for simulation 3. Su_ 5.5814e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 7 equilibrate 7 X 6.8218e-04 SOLUTION 8 - water 1.3070e-04 + water 2.2341e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -661,12 +667,12 @@ Reading input data for simulation 3. Su_ 6.4610e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 8 equilibrate 8 X 7.8967e-04 SOLUTION 9 - water 1.4849e-04 + water 2.5383e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -684,12 +690,12 @@ Reading input data for simulation 3. Su_ 7.3405e-04 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 9 equilibrate 9 X 8.9717e-04 SOLUTION 10 - water 1.6628e-04 + water 2.8424e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -707,12 +713,12 @@ Reading input data for simulation 3. Su_ 8.2200e-04 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 10 equilibrate 10 X 1.0047e-03 SOLUTION 11 - water 1.8407e-04 + water 3.1465e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -730,12 +736,12 @@ Reading input data for simulation 3. Su_ 9.0996e-04 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 11 equilibrate 11 X 1.1122e-03 SOLUTION 12 - water 2.0186e-04 + water 3.4507e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -753,12 +759,12 @@ Reading input data for simulation 3. Su_ 9.9791e-04 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 12 equilibrate 12 X 1.2197e-03 SOLUTION 13 - water 2.1966e-04 + water 3.7548e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -776,12 +782,12 @@ Reading input data for simulation 3. Su_ 1.0859e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 13 equilibrate 13 X 1.3272e-03 SOLUTION 14 - water 2.3745e-04 + water 4.0589e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -799,12 +805,12 @@ Reading input data for simulation 3. Su_ 1.1738e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 14 equilibrate 14 X 1.4347e-03 SOLUTION 15 - water 2.5524e-04 + water 4.3631e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -822,7 +828,7 @@ Reading input data for simulation 3. Su_ 1.2618e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 15 equilibrate 15 X 1.5422e-03 @@ -874,29 +880,29 @@ Reading input data for simulation 3. MIX 3 4 6.6932e-04 MIX 4 - 5 1.9640e-04 + 5 2.0070e-04 MIX 5 - 6 1.5725e-04 + 6 1.6165e-04 MIX 6 - 7 1.8971e-04 + 7 1.9501e-04 MIX 7 - 8 2.2216e-04 + 8 2.2837e-04 MIX 8 - 9 2.5461e-04 + 9 2.6173e-04 MIX 9 - 10 2.8706e-04 + 10 2.9509e-04 MIX 10 - 11 3.1951e-04 + 11 3.2845e-04 MIX 11 - 12 3.5196e-04 + 12 3.6180e-04 MIX 12 - 13 3.8441e-04 + 13 3.9516e-04 MIX 13 - 14 4.1686e-04 + 14 4.2852e-04 MIX 14 - 15 4.4931e-04 + 15 4.6188e-04 MIX 15 - 16 7.7653e-04 + 16 7.9394e-04 MIX 16 17 4.2533e-03 END @@ -908,8 +914,8 @@ 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 9.9000e-01 - interlayer_d false 0.001 0.0 1300 + multi_d true 2.5000e-09 1.5900e-01 0.0 9.7500e-01 + interlayer_d true 0.001 0.0 1300 punch_frequency 14 punch_cells 17 USER_GRAPH 1 Example 21 @@ -928,245 +934,9 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None - END + END WARNING: Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - - TRANSPORT - shifts 0 - punch_frequency 2 - punch_cells 3-17 - USER_GRAPH 1 -WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. - -detach - USER_GRAPH 5 Example 21 - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+01 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+01# conc / kg solid - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) - END -WARNING: -Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns... - - END diff --git a/radial b/radial index decf7574..dde9f8dc 100644 --- a/radial +++ b/radial @@ -9,7 +9,7 @@ SOLUTION 4; -water 1.3963e-03 # cells in Opalinus Clay... -SOLUTION 5; -water 7.7322e-05 +SOLUTION 5; -water 1.3217e-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 @@ -17,11 +17,11 @@ SURFACE 5; -equil 5; Su_ 3.8224e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 5; -equil 5; X 4.6718e-04 -SOLUTION 6; -water 9.5113e-05 +SOLUTION 6; -water 1.6259e-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 @@ -29,11 +29,11 @@ SURFACE 6; -equil 6; Su_ 4.7019e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 6; -equil 6; X 5.7468e-04 -SOLUTION 7; -water 1.1291e-04 +SOLUTION 7; -water 1.9300e-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 @@ -41,11 +41,11 @@ SURFACE 7; -equil 7; Su_ 5.5814e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 7; -equil 7; X 6.8218e-04 -SOLUTION 8; -water 1.3070e-04 +SOLUTION 8; -water 2.2341e-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 @@ -53,11 +53,11 @@ SURFACE 8; -equil 8; Su_ 6.4610e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 8; -equil 8; X 7.8967e-04 -SOLUTION 9; -water 1.4849e-04 +SOLUTION 9; -water 2.5383e-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 @@ -65,11 +65,11 @@ SURFACE 9; -equil 9; Su_ 7.3405e-04 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 9; -equil 9; X 8.9717e-04 -SOLUTION 10; -water 1.6628e-04 +SOLUTION 10; -water 2.8424e-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 @@ -77,11 +77,11 @@ SURFACE 10; -equil 10; Su_ 8.2200e-04 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 10; -equil 10; X 1.0047e-03 -SOLUTION 11; -water 1.8407e-04 +SOLUTION 11; -water 3.1465e-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 @@ -89,11 +89,11 @@ SURFACE 11; -equil 11; Su_ 9.0996e-04 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 11; -equil 11; X 1.1122e-03 -SOLUTION 12; -water 2.0186e-04 +SOLUTION 12; -water 3.4507e-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 @@ -101,11 +101,11 @@ SURFACE 12; -equil 12; Su_ 9.9791e-04 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 12; -equil 12; X 1.2197e-03 -SOLUTION 13; -water 2.1966e-04 +SOLUTION 13; -water 3.7548e-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 @@ -113,11 +113,11 @@ SURFACE 13; -equil 13; Su_ 1.0859e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 13; -equil 13; X 1.3272e-03 -SOLUTION 14; -water 2.3745e-04 +SOLUTION 14; -water 4.0589e-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 @@ -125,11 +125,11 @@ SURFACE 14; -equil 14; Su_ 1.1738e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 14; -equil 14; X 1.4347e-03 -SOLUTION 15; -water 2.5524e-04 +SOLUTION 15; -water 4.3631e-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 @@ -137,7 +137,7 @@ SURFACE 15; -equil 15; Su_ 1.2618e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 15; -equil 15; X 1.5422e-03 @@ -170,18 +170,18 @@ END # mixing factors... MIX 3; 4 6.6932e-04 -MIX 4; 5 1.9640e-04 -MIX 5; 6 1.5725e-04 -MIX 6; 7 1.8971e-04 -MIX 7; 8 2.2216e-04 -MIX 8; 9 2.5461e-04 -MIX 9; 10 2.8706e-04 -MIX 10; 11 3.1951e-04 -MIX 11; 12 3.5196e-04 -MIX 12; 13 3.8441e-04 -MIX 13; 14 4.1686e-04 -MIX 14; 15 4.4931e-04 -MIX 15; 16 7.7653e-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 16; 17 4.2533e-03 END TRANSPORT @@ -189,8 +189,8 @@ 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 9.9000e-01 - -interlayer_D false 0.001 0.0 1300 + -multi_D true 2.5000e-09 1.5900e-01 0.0 9.7500e-01 + -interlayer_D true 0.001 0.0 1300 -punch_fr 14; -punch_c 17 USER_GRAPH 1 Example 21 @@ -206,42 +206,4 @@ USER_GRAPH 1 Example 21 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None -END -TRANSPORT - -shifts 0 - -punch_fr 2; -punch_c 3-17 -USER_GRAPH 1; -detach -USER_GRAPH 5 Example 21 - - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+01 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+01# conc / kg solid - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) END