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46
phreeqc3-examples/ex21
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@ -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

496
phreeqc3-examples/ex21.out
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@ -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

110
phreeqc3-examples/radial
View File

@ -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