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git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
193 lines
6.0 KiB
Plaintext
193 lines
6.0 KiB
Plaintext
Input file: ..\examples\ex15b
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Output file: ex15b.out
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Database file: ..\examples\ex15.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
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***********
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PLEASE NOTE: This problem requires database file ex15.dat!!
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***********
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PRINT
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reset false
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status false
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SOLUTION 0 Pulse solution with NTA and cobalt
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units umol/L
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pH 6
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C .49
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O(0) 62.5
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Nta 5.23
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Co 5.23
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Na 1000
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Cl 1000
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SOLUTION 1-10 Background solution initially filling column
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units umol/L
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pH 6
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C .49
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O(0) 62.5
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Na 1000
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Cl 1000
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COPY solution 0 100 # to use with 20 cells
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COPY solution 1 101
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END
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RATES Rate expressions for the four kinetic reactions
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HNTA-2
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start
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10 Ks = 7.64e-7
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20 Ka = 6.25e-6
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30 qm = 1.407e-3/3600
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40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
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50 f2 = MOL("O2")/(Ka + MOL("O2"))
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60 rate = -qm * KIN("Biomass") * f1 * f2
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70 moles = rate * TIME
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80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
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90 SAVE moles
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end
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Biomass
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start
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10 Y = 65.14
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20 b = 0.00208/3600
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30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
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40 rate = -Y*rate -b*M
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50 moles = -rate * TIME
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60 if (M + moles) < 0 then moles = -M
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70 SAVE moles
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end
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Co_sorption
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start
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10 km = 1/3600
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20 kd = 5.07e-3
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30 solids = 3.75e3
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40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
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50 moles = rate * TIME
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60 if (M - moles) < 0 then moles = M
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70 SAVE moles
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end
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CoNta_sorption
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start
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10 km = 1/3600
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20 kd = 5.33e-4
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30 solids = 3.75e3
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40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
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50 moles = rate * TIME
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60 if (M - moles) < 0 then moles = M
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70 SAVE moles
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end
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KINETICS 1-10 Four kinetic reactions for all cells
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HNTA-2
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formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
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Biomass
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formula H 0.0
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m 1.36e-4
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Co_sorption
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formula CoCl2
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m 0.0
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tol 1e-11
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CoNta_sorption
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formula NaCoNta
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m 0.0
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tol 1e-11
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COPY kinetics 1 101 # to use with 20 cells
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END
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SELECTED_OUTPUT
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file ex15.sel
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molalities Nta-3 CoNta- HNta-2 Co+2
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USER_PUNCH
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headings hours Co_sorb CoNta_sorb Biomass
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start
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10 punch TOTAL_TIME/3600 + 3600/2/3600
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20 punch KIN("Co_sorption")/3.75e3
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30 punch KIN("CoNta_sorption")/3.75e3
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40 punch KIN("Biomass")
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end
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TRANSPORT First 20 hours have NTA and cobalt in infilling solution
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cells 10
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lengths 1
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shifts 20
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time_step 3600
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flow_direction forward
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boundary_conditions flux flux
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dispersivities .05
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correct_disp true
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diffusion_coefficient 0.0
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punch_cells 10
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punch_frequency 1
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print_cells 10
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print_frequency 5
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warnings false
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USER_GRAPH Example 15B
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WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
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WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
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-headings 10_cells: Co+2 CoNTA- Biomass
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-chart_title "Example 15, Sorbed Species"
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-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
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-axis_scale x_axis 0 75
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-axis_scale y_axis 0 2
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-axis_scale secondary_y_axis 0 0.4
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-plot_concentration_vs t
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-start
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10 x = TOTAL_TIME/3600 + 3600/2/3600
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20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
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30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
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40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
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50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
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-end
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COPY solution 101 0
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END
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TRANSPORT Last 55 hours with background infilling solution
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shifts 55
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COPY cell 100 0
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COPY cell 101 1-20
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END
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USER_PUNCH
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start
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10 punch TOTAL_TIME/3600 + 3600/4/3600
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20 punch KIN("Co_sorption")/3.75e3
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30 punch KIN("CoNta_sorption")/3.75e3
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40 punch KIN("Biomass")
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end
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TRANSPORT First 20 hours have NTA and cobalt in infilling solution
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cells 20
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lengths 0.5
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shifts 40
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initial_time 0
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time_step 1800
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flow_direction forward
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boundary_conditions flux flux
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dispersivities .05
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correct_disp true
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diffusion_coefficient 0.0
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punch_cells 20
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punch_frequency 2
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print_cells 20
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print_frequency 10
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USER_GRAPH
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WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
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WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
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-headings 20_cells: Co+2 CoNTA- Biomass
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-start
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10 x = TOTAL_TIME/3600 + 3600/4/3600
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20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
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30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
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40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
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60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
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-end
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COPY cell 101 0
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END
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TRANSPORT Last 55 hours with background infilling solution
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shifts 110
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END
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--------------------------------
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End of Run after 15.023 Seconds.
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--------------------------------
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