mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
208 lines
6.4 KiB
Plaintext
208 lines
6.4 KiB
Plaintext
Input file: ../examples/ex15a
|
|
Output file: ex15a.out
|
|
Database file: ../examples/ex15.dat
|
|
|
|
------------------
|
|
Reading data base.
|
|
------------------
|
|
|
|
SOLUTION_MASTER_SPECIES
|
|
SOLUTION_SPECIES
|
|
END
|
|
------------------------------------
|
|
Reading input data for simulation 1.
|
|
------------------------------------
|
|
|
|
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
|
|
***********
|
|
PLEASE NOTE: This problem requires database file ex15.dat!!
|
|
***********
|
|
PRINT
|
|
reset false
|
|
status false
|
|
SOLUTION 0 Pulse solution with NTA and cobalt
|
|
units umol/L
|
|
pH 6
|
|
C .49
|
|
O(0) 62.5
|
|
Nta 5.23
|
|
Co 5.23
|
|
Na 1000
|
|
Cl 1000
|
|
SOLUTION 1-10 Background solution initially filling column
|
|
units umol/L
|
|
pH 6
|
|
C .49
|
|
O(0) 62.5
|
|
Na 1000
|
|
Cl 1000
|
|
COPY solution 0 100 # for use later on, and in
|
|
COPY solution 1 101 # 20 cells model
|
|
END
|
|
RATES Rate expressions for the four kinetic reactions
|
|
HNTA-2
|
|
start
|
|
10 Ks = 7.64e-7
|
|
20 Ka = 6.25e-6
|
|
30 qm = 1.407e-3/3600
|
|
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
|
|
50 f2 = MOL("O2")/(Ka + MOL("O2"))
|
|
60 rate = -qm * KIN("Biomass") * f1 * f2
|
|
70 moles = rate * TIME
|
|
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
|
|
90 SAVE moles
|
|
end
|
|
Biomass
|
|
start
|
|
10 Y = 65.14
|
|
20 b = 0.00208/3600
|
|
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
|
|
40 rate = -Y*rate -b*M
|
|
50 moles = -rate * TIME
|
|
60 if (M + moles) < 0 then moles = -M
|
|
70 SAVE moles
|
|
end
|
|
Co_sorption
|
|
start
|
|
10 km = 1/3600
|
|
20 kd = 5.07e-3
|
|
30 solids = 3.75e3
|
|
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
|
|
50 moles = rate * TIME
|
|
60 if (M - moles) < 0 then moles = M
|
|
70 SAVE moles
|
|
end
|
|
CoNta_sorption
|
|
start
|
|
10 km = 1/3600
|
|
20 kd = 5.33e-4
|
|
30 solids = 3.75e3
|
|
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
|
|
50 moles = rate * TIME
|
|
60 if (M - moles) < 0 then moles = M
|
|
70 SAVE moles
|
|
end
|
|
KINETICS 1-10 Four kinetic reactions for all cells
|
|
HNTA-2
|
|
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
|
|
Biomass
|
|
formula H 0.0
|
|
m 1.36e-4
|
|
Co_sorption
|
|
formula CoCl2
|
|
m 0.0
|
|
tol 1e-11
|
|
CoNta_sorption
|
|
formula NaCoNta
|
|
m 0.0
|
|
tol 1e-11
|
|
COPY kinetics 1 101 # to use with 20 cells
|
|
END
|
|
SELECTED_OUTPUT
|
|
file ex15.sel
|
|
molalities Nta-3 CoNta- HNta-2 Co+2
|
|
USER_PUNCH
|
|
headings hours Co_sorb CoNta_sorb Biomass
|
|
start
|
|
10 punch TOTAL_TIME/3600 + 3600/2/3600
|
|
20 punch KIN("Co_sorption")/3.75e3
|
|
30 punch KIN("CoNta_sorption")/3.75e3
|
|
40 punch KIN("Biomass")
|
|
end
|
|
USER_GRAPH Example 15A
|
|
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
|
|
-chart_title "Example 15"
|
|
-axis_titles "Time / hours" "umol / kgw" "pH"
|
|
-axis_scale x_axis 0 75
|
|
-axis_scale y_axis 0 4
|
|
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
|
|
-plot_concentration_vs t
|
|
-start
|
|
10 x = TOTAL_TIME/3600 + 3600/2/3600
|
|
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
|
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
|
|
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
|
|
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
|
|
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
|
|
-end
|
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
|
cells 10
|
|
lengths 1
|
|
shifts 20
|
|
time_step 3600
|
|
flow_direction forward
|
|
boundary_conditions flux flux
|
|
dispersivities .05
|
|
correct_disp true
|
|
diffusion_coefficient 0.0
|
|
punch_cells 10
|
|
punch_frequency 1
|
|
print_cells 10
|
|
print_frequency 5
|
|
COPY solution 101 0 # initial column solution becomes influent
|
|
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
|
|
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
|
|
END
|
|
WARNING:
|
|
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
|
|
|
|
|
|
TRANSPORT Last 55 hours with background infilling solution
|
|
shifts 55
|
|
COPY cell 100 0 # for the 20 cell model...
|
|
COPY cell 101 1-20
|
|
END
|
|
WARNING:
|
|
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
|
|
|
|
|
USER_PUNCH
|
|
start
|
|
10 punch TOTAL_TIME/3600 + 3600/4/3600
|
|
20 punch KIN("Co_sorption")/3.75e3
|
|
30 punch KIN("CoNta_sorption")/3.75e3
|
|
40 punch KIN("Biomass")
|
|
end
|
|
USER_GRAPH
|
|
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
|
|
-start
|
|
10 x = TOTAL_TIME/3600 + 3600/4/3600
|
|
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
|
|
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
|
|
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
|
|
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
|
|
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
|
|
-end
|
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
|
cells 20
|
|
lengths 0.5
|
|
shifts 40
|
|
initial_time 0
|
|
time_step 1800
|
|
flow_direction forward
|
|
boundary_conditions flux flux
|
|
dispersivities .05
|
|
correct_disp true
|
|
diffusion_coefficient 0.0
|
|
punch_cells 20
|
|
punch_frequency 2
|
|
print_cells 20
|
|
print_frequency 10
|
|
COPY cell 101 0
|
|
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
END
|
|
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
|
|
|
WARNING:
|
|
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
|
|
|
|
|
|
TRANSPORT Last 55 hours with background infilling solution
|
|
shifts 110
|
|
END
|
|
WARNING:
|
|
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
|
|
|
|
|