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Squashed 'phreeqc3-examples/' changes from a9d1de8f..ce693868

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ce693868 Tony's revisions to html files. Updated ex21. Only thing left may be revisions to RATES in phreeqc_rates.dat

git-subtree-dir: phreeqc3-examples
git-subtree-split: ce6938682cc7cb1f3a72415505f393fb3ed017ab
This commit is contained in:
Darth Vader 2024-05-09 19:46:54 +00:00
parent 9d0b5a7440
commit 1d46928b3c
3 changed files with 192 additions and 188 deletions
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20
ex21
View File

@ -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

246
ex21.out
View File

@ -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.
--------------------------------

114
radial
View File

@ -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