gridSe.ppi
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SPECIATION
jobTitle "Plutonium redox and speciation"
Database wateq4f.dat # contains Se species
calculationType grid
calculationMethod 1
mainSpecies "Se"
xmin 2.0 # pH 2 to 10
xmax 10.0
ymin -80.0 # redox
ymax 0.0
resolution 100 # some low-angled boundaries could benefit from higher resolution or more smoothing
fillColorDictionary ..\Se\fillcolor.dat
PLOT
plotTitle "Selenium protonation and redox<br>(no adsorption)"
xtitle pH
ytitle "log <i>f</i> O<sub>2</sub>(g)"
labelSize 2.0
extraText ..\Se\extratextSe.dat
CHEMISTRY
# first simulation - initial solution calculation
include 'ht1.inc'
SOLUTION 1
temp 25
pH 1.8 # start out at pH<xmin
units mol/kgw
Se 1e-3 # total Se
Na 1e-1
Cl 1e-1
S 1e-3
END
# second simulation - equilibrate
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH 10
-force_equality true
O2(g) <y_axis> 0.1
CO2(g) -3.5 1.0
Se(s) 0 0 # possible Se minerals
Mirabilite 0 0
Thenardite 0 0
Sulfur 0 0
SeO2 0 0
END
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