SOLUTION_MASTER_SPECIES # define the tracers... Hto Hto 0 Hto 20 Nat Nat+ 0 Nat 22 I I- 0 I 126.9 Cl_tr Cl_tr- 0 Cl_tr 36.45 Cs Cs+ 0 Cs 132.9 SOLUTION_SPECIES Hto = Hto; log_k 0; -gamma 1e10 0; Dw 2.24e-9 Nat+ = Nat+; log_k 0; -gamma 1e10 0; Dw 1.33e-9 I- = I-; log_k 0; -gamma 1e10 0; Dw 1.3e-9; -erm_ddl 0.3 # Dw 2.0e-9 Cl_tr- = Cl_tr-; log_k 0; -gamma 1e10 0; -dw 1.3e-9; -erm_ddl 0.6 # Dw 2.03e-9 Cs+ = Cs+; log_k 0; -gamma 1e10 0; -dw 2.07e-9 SOLUTION 0-3 # Outer solution with 1 uM tracers... pH 7.09 Na 239; K 1.54; Mg 17.2; Ca 25.9; Sr 0.500 Alkalinity 2.5; S(6) 12.6; Cl 304 charge Hto 1e-3; Nat 1e-3; I 1e-3; Cl_tr 1e-3; Cs 1e-3 water 0.8 # NOTE: define actual L water in MCD SOLUTION 4-43 # Opalinus Clay porewater... pH 7.09 Na 239; K 1.54; Mg 17.2; Ca 25.9; Sr 0.500 Alkalinity 2.5; S(6) 12.6; Cl 304 charge water 0.0256 END SURFACE 4-43; -equil 4; Su 0.08 1.00E+05 1 -donnan 10E-10 # SURFACE 0-3; -equil 3; Su 0.08e-10 1.00E+05 1 # When uncommenting these 2 lines, # -donnan 10E-18 # will use the harmonic mean of the diffusion properties of cells 3 & 4 EXCHANGE 4-43; -equil 4; X 0.12 SURFACE_MASTER_SPECIES; Su Su- SURFACE_SPECIES; Su- = Su-; log_k 0 EXCHANGE_SPECIES; Cs+ + X- = CsX; log_k 2 Nat+ + X- = NatX; log_k 0 END PRINT; -reset false; -status false # mixing factors for MCD # interfaces need be defined only once... MIX 3 ; 4 7.20606E-02 MIX 4 ; 5 3.60303E-02 MIX 5 ; 6 3.60303E-02 MIX 6 ; 7 3.60303E-02 MIX 7 ; 8 3.60303E-02 MIX 8 ; 9 3.60303E-02 MIX 9 ; 10 3.60303E-02 MIX 10 ; 11 3.60303E-02 MIX 11 ; 12 3.60303E-02 MIX 12 ; 13 3.60303E-02 MIX 13 ; 14 3.60303E-02 MIX 14 ; 15 3.60303E-02 MIX 15 ; 16 3.60303E-02 MIX 16 ; 17 3.60303E-02 MIX 17 ; 18 3.60303E-02 MIX 18 ; 19 3.60303E-02 MIX 19 ; 20 3.60303E-02 MIX 20 ; 21 3.60303E-02 MIX 21 ; 22 3.60303E-02 MIX 22 ; 23 3.60303E-02 END USER_GRAPH -chart_title "MCD: options '-erm_ddl' and '-interlayer_d'" -axis_titles "Time / days" "c / c0" -axis_scale x_axis 0 350 100 -axis_scale y_axis 0 1.0 0.2 -headings time Cs+ 22Na+ HTO I- 36Cl- -plot_concentration_vs time -initial_solutions TRUE -start 10 graph_x total_time / (3600 * 24) 20 graph_y tot("Cs")*1e6, tot("Nat")*1e6, tot("Hto")*1e6, tot("I")*1e6, tot("Cl_tr")*1e6 -end TRANSPORT -cells 1 -bcon 1 2 -shifts 60 0 -punch_cells 3 -time 5e5 3 -multi_d true 2.24e-9 0.16 0.0 1.0 -interlayer_d true 0.001 0.0 300 -stagnant 23 END # without interlayer diffusion... # reinitialize the column... COPY solution 1 3; COPY cell 43 4-42 # write a user_graph heading... solution 999 USER_GRAPH -headings no_IL_diffusion... 10 plot_xy -10, -10, line_width = 0 symbol_size = 0 END # redo transport, IL false... USER_GRAPH -headings time Cs+ 22Na+ HTO I- 36Cl- -start 10 graph_x total_time / (3600 * 24) 20 graph_y tot("Cs")*1e6, tot("Nat")*1e6, tot("Hto")*1e6, tot("I")*1e6, tot("Cl_tr")*1e6 -end TRANSPORT -initial_time 0 -interlayer_d false END