redox.ppi
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# titrate with C (like glucose)
SPECIATION
jobTitle "Development of redox zones (A&P, Fig 9.17)"
calculationType custom
calculationMethod 1
resolution 1 # just one iteration since REACTION has its own looping mechanism
selectedOutputLines auto # copy all lines in selected.out to out file
PLOT
plotTitle "Development of redox zones<br>(using REACTION)"
xtitle "Carbon added (mmol/L)"
ytitle "Concentration (mmol/L)"
customXcolumn C # heading from out file (derived from selected.out)
lines O2 NO3- Mn+2 As(V) As(III) Fe+2 SO4-2 S-2 CH4 # headings from out file (derived from selected.out)
CHEMISTRY
SELECTED_OUTPUT
-reset false
-high_precision true
USER_PUNCH
headings C O2 NO3- Mn+2 Fe+2 SO4-2 S-2 CH4 As(V) As(III)
-start
10 addedc=step_no*0.572/100
20 punch addedc, 1000*tot("O(0)")/2, 1000*tot("N(5)"), 1000*tot("Mn"), 1000*tot("Fe(2)"),\
1000*tot("S(6)"), 1000*tot("S(-2)"), 1000*tot("C(-4)"), 1000*tot("As(5)"), 1000*tot("As(3)")
-end
SOLUTION 1
pH 7.1
Na 1.236
K 0.041
Mg 0.115
Ca 0.067
Cl 1.467
N(5) 0.058
S(6) 0.085
As(5) 0.075
Alkalinity 0.26
O(0) 0.124
EQUILIBRIUM_PHASES
Goethite 0 2.5e-3 # start with some
FeS(ppt) 0 0 # start with none
Pyrolusite 0 4e-5 # start with some
REACTION 1
CH2O; 0.572e-3 in 100 steps # internal looping by REACTION data block
INCREMENTAL_REACTIONS true
END
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