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3d759f6997
1777f2bc Merge branch 'mix_error' of github.com:dlparkhurst/phreeqc3-1 into mix_error da8a610a Fixed examples to have fewer warnings. Fixed headers of some database files. Changed some output from warnings to comments. git-subtree-dir: phreeqc3-examples git-subtree-split: 1777f2bc99bd9b655e838908e0fdfb81bfdd1e3f
116 lines
3.7 KiB
Plaintext
116 lines
3.7 KiB
Plaintext
TITLE Example 11.--Transport and cation exchange.
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SOLUTION 0 CaCl2
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units mmol/kgw
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temp 25.0
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pH 7.0 charge
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pe 12.5 O2(g) -0.68
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Ca 0.6
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Cl 1.2
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SOLUTION 1-40 Initial solution for column
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units mmol/kgw
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temp 25.0
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pH 7.0 charge
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pe 12.5 O2(g) -0.68
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Na 1.0
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K 0.2
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N(5) 1.2
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END
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EXCHANGE 1-40
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-equilibrate 1
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X 0.0011
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COPY cell 1 101
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END
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ADVECTION
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-cells 40
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-shifts 100
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-punch_cells 40
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-punch_frequency 1
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-print_cells 40
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-print_frequency 20
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PRINT; -reset false; -status false
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SELECTED_OUTPUT
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-file ex11adv.sel
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-reset false
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-step
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-totals Na Cl K Ca
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USER_PUNCH
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-heading Pore_vol
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10 PUNCH (STEP_NO + .5) / 40.
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USER_GRAPH 1 Example 11
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-chart_title "Using ADVECTION Data Block"
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-headings Cl Na K Ca
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-axis_titles "Pore volumes" "Millimoles per kilogram water"
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-axis_scale x_axis 0 2.5
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-axis_scale y_axis 0 1.4
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-plot_concentration_vs time
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-start
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10 x = (STEP_NO + 0.5) / cell_no
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20 PLOT_XY x, TOT("Cl")*1000, symbol = None
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30 PLOT_XY x, TOT("Na")*1000, symbol = None
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40 PLOT_XY x, TOT("K")*1000, symbol = None
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50 PLOT_XY x, TOT("Ca")*1000, symbol = None
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60 PUT(1, 1)
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-end
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COPY cell 101 1-40
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END
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USER_GRAPH 1
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-detach
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END
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TRANSPORT
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-cells 40
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-lengths 40*0.002
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-shifts 100
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-time_step 720.0
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-flow_direction forward
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-boundary_conditions flux flux
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-diffusion_coefficient 0.0e-9
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-dispersivities 40*0.002
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-correct_disp true
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-punch_cells 40
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-punch_frequency 1
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-print_cells 40
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-print_frequency 20
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SELECTED_OUTPUT
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-file ex11trn.sel
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-reset false
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-step
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-totals Na Cl K Ca
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-high_precision true
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USER_GRAPH 2 Example 11
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-chart_title "Using TRANSPORT Data Block"
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-headings Cl Na K Ca Cl_analytical
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-axis_titles "Pore volumes" "Millimoles per kilogram water"
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-axis_scale x_axis 0 2.5
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-axis_scale y_axis 0 1.4
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# -batch \temp\11.gif false # After saving, the chart on the monitor is closed.
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-plot_concentration_vs time
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10 x = (STEP_NO + 0.5) / cell_no
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20 PLOT_XY x, TOT("Cl")*1000, symbol = Plus, symbol_size = 2
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30 PLOT_XY x, TOT("Na")*1000, symbol = Plus, symbol_size = 2
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40 PLOT_XY x, TOT("K") *1000, symbol = Plus, symbol_size = 2
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50 PLOT_XY x, TOT("Ca")*1000, symbol = Plus, symbol_size = 2
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# calculate Cl_analytical...
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60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
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70 READ a1, a2, a3, a4, a5, a6
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80 Peclet = 0.08 / 0.002
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90 z = (1 - x) / SQRT(4 * x / Peclet)
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100 PA = 0
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110 GOSUB 2000 # calculate e_erfc = exp(PA) * erfc(z)
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120 e_erfc1 = e_erfc
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130 z = (1 + x) / SQRT(4 * x / Peclet)
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140 PA = Peclet
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150 GOSUB 2000 # calculate exp(PA) * erfc(z)
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160 y = 0.6 * (e_erfc1 + e_erfc)
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170 PLOT_XY x, y, line_width = 0, symbol = Circle, color = Red
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180 d = (y - TOT("Cl")*1000)^2
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190 IF EXISTS(10) THEN PUT(d + GET(10), 10) ELSE PUT(d, 10)
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200 IF STEP_NO = 2 * CELL_NO THEN print 'SSQD for Cl after 2 Pore Volumes: ', GET(10), '(mmol/L)^2'
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210 END
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2000 REM calculate e_erfc = exp(PA) * erfc(z)...
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2010 sgz = SGN(z)
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2020 z = ABS(z)
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2050 b = 1 / (1 + a6 * z)
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2060 e_erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(PA - (z * z))
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2070 IF sgz = -1 THEN e_erfc = 2 * EXP(PA) - e_erfc
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2080 RETURN
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END |