As_helz.ppi
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# As speciation in As-S system with revised minteq.v4.dat database
# from Couture et al., J. Hazardous Materials 189, 647-652 (2011), Fig. 3B.
SPECIATION
jobTitle "As redox and speciation"
Database Thio_FT_helz.dat # contains As species
calculationType ht1
calculationMethod 1 # 2=replot 1=recalculate
mainSpecies "As"
xmin 2.0 # pH 2 to 10
xmax 14.0
ymin -80.0 # redox
ymax 0.0
resolution 1000 # initial = 200 some low-angled boundaries could
# benefit from higher resolution or more smoothing
PLOT
plotTitle "As helz + S0(aq)"
xtitle pH
ytitle "Eh"
labelSize 2 # default 2 labelSize 0 removes label !
labelEffort 3 # default 1
yscale Eh
pymin -0.75
pymax 0.5
pxmajor 2
pymajor 0.25
pxminor 1
pyminor 0.125 # minor ticks
domain t # draw domain boundaries
extraText extraTextAs_helz.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
As 1e-5 # total As
Na 1e-4
Cl 1e-4
S(-2) 1e-4
S(0) 1e-5 Sulfur
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
As_native 0 0 # possible As minerals
Orpiment 0 0
Realgar 0 0
Sulfur 0 0
Arsenolite 0 0
Claudetite 0 0
END
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