Processes > Reactive transport modelling
Am transport in groundwater
dlparkhurst:
You are not plotting the same quantities. In advection, the X axis is pore volumes (proportional to time) and in transport the X axis is distance.
You also have not set up the same simulations for advection and transport. You should initialize both the solutions and the surfaces in cells 1-20 between the advection and the transport calculation.
I would eliminate the second SOLUTION_SPECIES data block. You are creating inconsistencies between these species and the other aqueous species (including Am species), and you will have to explain why you made just these changes to the aqueous model.
--- Code: ---SOLUTION_MASTER_SPECIES
Am Am+3 0.0 Am 243.0000
Am(+3) Am+3 0.0 Am
SOLUTION_SPECIES
Am+3 = Am+3
log_k 0.0
Am+3 + H2O - H+ = AmOH+2
log_k -7.200
Am+3 + 2H2O - 2H+ = Am(OH)2+
log_k -15.100
Am+3 + 3H2O - 3H+ = Am(OH)3
log_k -26.200
Am+3 + F- = AmF+2
log_k 3.400
delta_h 2.89 kcal
Am+3 + 2F- = AmF2+
log_k 5.800
delta_h 10.77 kcal
Am+3 + Cl- = AmCl+2
log_k 0.240
Am+3 + 2Cl- = AmCl2+
log_k -0.810
delta_h 13.11 kcal
Am+3 + SO4-2 = AmSO4+
log_k 3.500
delta_h 9.56 kcal
Am+3 + 2SO4-2 = Am(SO4)2-
log_k 5.000
delta_h 16.72 kcal
Am+3 + NO3- = AmNO3+2
log_k 1.28
delta_h 0.43 kcal
Am+3 + 2NO3- = Am(NO3)2+
log_k 0.88
delta_h 2.58 kcal
Am+3 + CO3-2 = AmCO3+
log_k 8.000
Am+3 + 2CO3-2 = Am(CO3)2-
log_k 12.900
Am+3 + 3CO3-2 = Am(CO3)3-3
log_k 15.000
Am+3 + HCO3- = AmHCO3+2
log_k 3.100
Am+3 + H3SiO4- = AmSiO(OH)3+2
log_k 8.13
delta_h 4.44 kcal
SURFACE_MASTER_SPECIES #Surface Complexation of Am on Granite
Surf SurfOH
SURFACE_SPECIES
SurfOH = SurfOH
log_k 0.0
##Am
SurfOH + Am+3 = SurfOAm+2 + H+
log_k -0.60
SurfOH + Am+3 + 2H2O = SurfOAm(OH)2 + 3H+
log_k -17.20
SOLUTION 1-21 #Repository groundwater
temp 25
pH 9.0
pe -3
redox pe
units mol/L
density 1.0003
Na 3.23e-2
Ca 3.42e-4
K 1.16e-4
Mg 1.19e-4
Cl 1.79e-2
S(6) 1.15e-4
N(5) 3.67e-4
C(4) 2.05e-3 CO2(g) -5.5
Si 7.05e-5
SURFACE 1-21
SurfOH 7.35e-6 2.3 0.09
-donnan 1e-10
-equil 1
End
SOLUTION 0 Palse solution with Am
temp 25
pH 9.0
pe -3
units mol/L
C(4) 0.0000001 CO2(g) -2.5
Am 1.0e-7
Si 7.05e-5
End
ADVECTION
-cells 20
-shifts 100
-punch_cells 20
-punch_frequency 1
-print_cells 20
-print_frequency 10
USER_GRAPH 1 Example 11
-chart_title "Using ADVECTION Data Block"
-headings Am
-axis_titles "Pore volumes" "Millimoles per kilogram water"
-axis_scale x_axis 0 auto
-axis_scale y_axis 0 auto
-plot_concentration_vs time
-start
10 x = (STEP_NO + 0.5) / cell_no
20 PLOT_XY x, TOT("Am")*1000, symbol = None
30 PUT(1, 1)
-end
END
USER_GRAPH 1
-detach
END
SOLUTION 0 Palse solution with Am
temp 25
pH 9.0
pe -3
units mol/L
C(4) 0.0000001 CO2(g) -2.5
Am 1.0e-7
Si 7.05e-5
SOLUTION 1-21 #Repository groundwater
temp 25
pH 9.0
pe -3
redox pe
units mol/L
density 1.0003
Na 3.23e-2
Ca 3.42e-4
K 1.16e-4
Mg 1.19e-4
Cl 1.79e-2
S(6) 1.15e-4
N(5) 3.67e-4
C(4) 2.05e-3 CO2(g) -5.5
Si 7.05e-5
SURFACE 1-21
SurfOH 7.35e-6 2.3 0.09
-donnan 1e-10
-equil 1
End
USER_GRAPH 1
-headings Distance Am
-chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors"
-axis_titles "Pore Volumes" "Millimoles per kilogram water"
-axis_scale x_axis 0 auto
-axis_scale y_axis 0 auto
-plot_concentration_vs x
-start
10 GRAPH_X TOTAL_TIME/(20*3.1536e7)
20 GRAPH_Y TOT("Am")*1000
-end
END
TRANSPORT
-cells 20
-length 50 # total length = length * cells # total length is 1000m
-shifts 100 1 # total diffusion time is shifts*time_step
-time_step 3.1536e7 # second 1a # total time is 10a
-dispersivity 0.078
-punch_cells 20
-punch_frequency 1-20
-print 20
-print_frequency 10
-flow_direction forward # diffusion
-boundary_cond flux flux
-correct_disp true
-diffc 2.0e-13 #diffusion coefficient
-multi_d true 1e-9 5.8e-3 0 1
-porosities 20*5.8e-3
END
SOLUTION 0
temp 25
pH 9.0
pe -3
units mol/L
C(4) 0.0000001 CO2(g) -2.5
END
PRINT; -user_graph true
TRANSPORT
-shifts 60 1
END
--- End code ---
Sen:
Dear Prof. Parkhurst
Sorry for my late Reply again. The Omicron pandemic I may have experienced recurrent infections for a short period of time and did not feel slightly better until today. Thank you very much for your selfless help, which has deepened my understanding of the model. Always your work has been very rewarding. Again, thank you for all your help!
Best wishes，
Sen
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