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105 lines
3.0 KiB
Plaintext
105 lines
3.0 KiB
Plaintext
TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
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#
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# Use phreeqc.dat
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# Dzombak and Morel (1990) aqueous and surface complexation models for arsenic
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# are defined here
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#
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SURFACE_MASTER_SPECIES
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Surf SurfOH
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SURFACE_SPECIES
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SurfOH = SurfOH
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log_k 0.0
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SurfOH + H+ = SurfOH2+
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log_k 7.29
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SurfOH = SurfO- + H+
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log_k -8.93
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SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
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log_k 29.31
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SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
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log_k 23.51
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SurfOH + AsO4-3 = SurfOHAsO4-3
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log_k 10.58
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SOLUTION_MASTER_SPECIES
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As H3AsO4 -1.0 74.9216 74.9216
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SOLUTION_SPECIES
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H3AsO4 = H3AsO4
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log_k 0.0
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H3AsO4 = AsO4-3 + 3H+
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log_k -20.7
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H+ + AsO4-3 = HAsO4-2
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log_k 11.50
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2H+ + AsO4-3 = H2AsO4-
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log_k 18.46
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SOLUTION 1 Brine
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pH 5.713
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pe 4.0 O2(g) -0.7
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temp 25.
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units mol/kgw
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Ca .4655
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Mg .1609
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Na 5.402
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Cl 6.642 charge
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C .00396
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S .004725
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As .025 umol/kgw
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END
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USE solution 1
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EQUILIBRIUM_PHASES 1
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Dolomite 0.0 1.6
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Calcite 0.0 0.1
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SAVE solution 1
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# prints initial condition to the selected-output file
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SELECTED_OUTPUT
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-file ex14.sel
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-reset false
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-step
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USER_PUNCH
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-head m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
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10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000
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END
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PRINT
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# skips print of initial exchange and initial surface to the selected-output file
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-selected_out false
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EXCHANGE 1
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-equil with solution 1
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X 1.0
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SURFACE 1
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-equil solution 1
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# assumes 1/10 of iron is HFO
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SurfOH 0.07 600. 30.
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END
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SOLUTION 0 20 x precipitation
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pH 4.6
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pe 4.0 O2(g) -0.7
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temp 25.
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units mmol/kgw
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Ca .191625
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Mg .035797
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Na .122668
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Cl .133704
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C .01096
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S .235153 charge
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EQUILIBRIUM_PHASES 0
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Dolomite 0.0 1.6
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Calcite 0.0 0.1
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CO2(g) -1.5 10.
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SAVE solution 0
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END
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PRINT
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-selected_out true
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-status false
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ADVECTION
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-cells 1
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-shifts 200
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-print_frequency 200
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USER_GRAPH 1 Example 14
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-headings PV As(ppb) Ca(M) Mg(M) Na(M) pH
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-chart_title "Chemical Evolution of the Central Oklahoma Aquifer"
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-axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH"
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-axis_scale x_axis 0 200
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-axis_scale y_axis 1e-6 100 auto auto Log
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10 GRAPH_X STEP_NO
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20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na")
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30 GRAPH_SY -LA("H+")
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END
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