transport

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transport

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Mr.white:
SOLUTION 0
temp 64
pH 6.05
pe 8.41
redox pe
units mol/kgw
density 1
C 0.0597
Ca 0.00462
Cl 0.309
K 0.05728
Mg 0.01031
N 0.002191
Na 0.2273
S 0.005945
[12C1] 0.0525
[13C1] 0.000555
[C2] 0.000624
[C3] 0.000242
-water 1 # kg
REACTION_PRESSURE 0-0
98
SOLUTION 1
temp 60
pH 10.958
pe 4.4
redox pe
units mol/kgw
density 1
C 0.003411
Ca 0.004604
Cl 0.2886
K 0.05288
Mg 0.01126
Na 0.2099
S 0.00646
-water 1 # kg
REACTION_PRESSURE 1-1
88
SOLUTION 2
temp 56
pH 10.806
pe 5.112
redox pe
units mol/kgw
density 1
C 0.00535
Ca 0.00459
Cl 0.269
K 0.0485
Mg 0.0122
Na 0.193
S 0.00697
-water 1 # kg
REACTION_PRESSURE 2-2
78
SOLUTION 3
temp 52
pH 10.5
pe 5.737
redox pe
units mol/kgw
density 1
C 0.00731
Ca 0.00457
Cl 0.248
K 0.0441
Mg 0.0132
Na 0.175
S 0.00749
-water 1 # kg
REACTION_PRESSURE 3-3
68
SOLUTION 4
temp 48
pH 9.63
pe 6.604
redox pe
units mol/kgw
density 1
C 0.00926
Ca 0.00456
Cl 0.228
K 0.0397
Mg 0.0141
Na 0.158
S 0.008
-water 1 # kg
REACTION_PRESSURE 4-4
58
SOLUTION 5
temp 44
pH 8.6
pe 7.9
redox pe
units mol/kgw
density 1
C 0.0112
Ca 0.00454
Cl 0.208
K 0.0354
Mg 0.0151
Na 0.14
S 0.00851
-water 1 # kg
REACTION_PRESSURE 5-5
48
SOLUTION 6
temp 40
pH 6.68
pe 4
redox pe
units ppm
density 1
Alkalinity 630.33 as HCO3
C(4) 0
Ca 179
Cl 6584.67
K 1195.3
Mg 384.33
Na 2789.03
S(6) 856.33
-water 1 # kg
REACTION_PRESSURE 6-6
38
TRANSPORT
-cells 6
-time_step 946080000000000 # seconds
-flow_direction diffusion_only
-boundary_conditions constant closed
-lengths 6*100
-stagnant 6
I have set up 7 solutions, and I want to simulate the effect of diffusion on the fractionation of C1. Specifically, I want to model the process where solution 0 gradually diffuses into the other solutions below. Solution 0 acts as the mobile solution, while the other 6 solutions represent a solution gradient (immobile). It seems that I need to configure the MIX keyword, as well as the exchange_factor and stagnant_cells. I?m not sure how to set these correctly. Regarding the TRANSPORT setup, I provided some parameter settings above, but there might be some issues with them. I would appreciate any corrections or guidance. Thank you.

dlparkhurst:
Please include your SOLUTION_MASTER_SPECIES, SOLUTION_SPECIES, ISOTOPES, and any other input related to your definitions of [12C1], [13C1], and others. I cannot reproduce your results without them.

Please use the # button to include your scripts.

Mr.white:
SOLUTION_MASTER_SPECIES
[12C1] [12C1] 0 16.042 16.042
[C2] [C2] 0 30.068 30.068
[C3] [C3] 0 44.094 44.094
[13C1] [13C1] 0 17.035355 17.035355
SOLUTION_SPECIES
[12C1] = [12C1]
-gamma   0 0.120
-log_k 0
-dw    1.88e-9
[C2] = [C2]
-gamma   0 0.178
-log_k 0
-dw    1.52e-9
[C3] = [C3]
-gamma   0 0.20
-log_k 0
-dw    1.21e-9
[13C1] = [13C1]
-gamma   0 0.120
-log_k 0
-dw 1.8657261e-9
PHASES
[12C1](g)
[12C1] = [12C1]
-log_k -2.8
-analytic 62.5 0.0345 0 -30.565
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.0108
[C2](g)
[C2] = [C2]
-log_k -2.7
-analytic -5.755 0 813.544
-T_c 305.4 ; -P_c 48.16 ; -Omega 0.0998
[C3](g)
[C3] = [C3]
-log_k -2.6
-analytic 15.24 0 0 -7.311
-T_c 369.8 ; -P_c 41.94 ; -Omega 0.1517
[13C1](g)
[13C1] = [13C1]
-log_k -2.8
-analytic 62.47879491 0.0344665685 0 -30.5568697848
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.0108
Without defining isotopes, add 12C and 13C as two separate species to the database based on the published fractionation factors

dlparkhurst:
If you look between the Subject and the text box in which you are typing, please use the # button to include your scripts.

You only need stagnant cells and the exchange factor if you are considering dual porosity. Here I have assumed a single porosity model with porosity of 0.2. You need to use -multi_d to have species diffuse with their individual diffusion coefficients. The model shows the evolution of the system over 20 million years. Ultimately, the profiles will be flat at the composition of solution 0.

--- Code: ---SOLUTION_MASTER_SPECIES
[12C1] [12C1] 0 16.042 16.042
[C2] [C2] 0 30.068 30.068
[C3] [C3] 0 44.094 44.094
[13C1] [13C1] 0 17.035355 17.035355
SOLUTION_SPECIES
[12C1] = [12C1]
-gamma 0 0.120
-log_k 0
-dw 1.88e-9
[C2] = [C2]
-gamma 0 0.178
-log_k 0
-dw 1.52e-9
[C3] = [C3]
-gamma 0 0.20
-log_k 0
-dw 1.21e-9
[13C1] = [13C1]
-gamma 0 0.120
-log_k 0
-dw 1.8657261e-9
PHASES
[12C1](g)
[12C1] = [12C1]
-log_k -2.8
-analytic 62.5 0.0345 0 -30.565
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.0108
[C2](g)
[C2] = [C2]
-log_k -2.7
-analytic -5.755 0 813.544
-T_c 305.4 ; -P_c 48.16 ; -Omega 0.0998
[C3](g)
[C3] = [C3]
-log_k -2.6
-analytic 15.24 0 0 -7.311
-T_c 369.8 ; -P_c 41.94 ; -Omega 0.1517
[13C1](g)
[13C1] = [13C1]
-log_k -2.8
-analytic 62.47879491 0.0344665685 0 -30.5568697848
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.0108
SOLUTION 0
temp 64
pH 6.05
pe 8.41
redox pe
units mol/kgw
density 1
C 0.0597
Ca 0.00462
Cl 0.309
K 0.05728
Mg 0.01031
N 0.002191
Na 0.2273
S 0.005945
[12C1] 0.0525
[13C1] 0.000555
[C2] 0.000624
[C3] 0.000242
-water 1 # kg
REACTION_PRESSURE 0-0
98
SOLUTION 1
temp 60
pH 10.958
pe 4.4
redox pe
units mol/kgw
density 1
C 0.003411
Ca 0.004604
Cl 0.2886
K 0.05288
Mg 0.01126
Na 0.2099
S 0.00646
-water 1 # kg
REACTION_PRESSURE 1-1
88
SOLUTION 2
temp 56
pH 10.806
pe 5.112
redox pe
units mol/kgw
density 1
C 0.00535
Ca 0.00459
Cl 0.269
K 0.0485
Mg 0.0122
Na 0.193
S 0.00697
-water 1 # kg
REACTION_PRESSURE 2-2
78
SOLUTION 3
temp 52
pH 10.5
pe 5.737
redox pe
units mol/kgw
density 1
C 0.00731
Ca 0.00457
Cl 0.248
K 0.0441
Mg 0.0132
Na 0.175
S 0.00749
-water 1 # kg
REACTION_PRESSURE 3-3
68
SOLUTION 4
temp 48
pH 9.63
pe 6.604
redox pe
units mol/kgw
density 1
C 0.00926
Ca 0.00456
Cl 0.228
K 0.0397
Mg 0.0141
Na 0.158
S 0.008
-water 1 # kg
REACTION_PRESSURE 4-4
58
SOLUTION 5
temp 44
pH 8.6
pe 7.9
redox pe
units mol/kgw
density 1
C 0.0112
Ca 0.00454
Cl 0.208
K 0.0354
Mg 0.0151
Na 0.14
S 0.00851
-water 1 # kg
REACTION_PRESSURE 5-5
48
SOLUTION 6
temp 40
pH 6.68
pe 4
redox pe
units ppm
density 1
Alkalinity 630.33 as HCO3
C(4) 0
Ca 179
Cl 6584.67
K 1195.3
Mg 384.33
Na 2789.03
S(6) 856.33
-water 1 # kg
REACTION_PRESSURE 6-6
38
END
TRANSPORT
-cells 6
-time_step 10e6 y #3.15e9 # seconds
-flow_direction diffusion_only
-boundary_conditions constant closed
-lengths 6*100
-multi_d true 1e-09 0.2 0.01 1
USER_GRAPH 1
-headings x 12C1_10e6_y 13C1_10e6_y
-axis_titles "Meters" "Molality" ""
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
-start
10 GRAPH_X DIST
20 GRAPH_Y TOT("[12C1]")
30 GRAPH_SY TOT("[13C1]")
-end
-active true
USER_GRAPH 2
-headings x 13C_permil_10e6_y
-axis_titles "Meters" "permil" ""
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
10 GRAPH_X DIST
20 r_std = 0.0111802
30 permil = ([TOT("[13C1]")/TOT("[12C1]")] /r_std -1 )*1000
40 GRAPH_Y permil

USER_PRINT
10 PRINT TOTAL_TIME/3.15e7
END
USER_GRAPH 1
-headings x 12C1_20e6_y 13C1_20e6_y
USER_GRAPH 2
-headings x 13C_permil_20e6_y
TRANSPORT
-time_step 10e6 y #3.15e9 # seconds
END

--- End code ---

Mr.white:
In the SOLUTION_SPECIES, I defined the diffusion coefficients for various species. By selecting true in -multi_d, it means I am using the diffusion coefficients specified in the SOLUTION_SPECIES section. So, what does the diffusion coefficient of 1e-09 represent?

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