As5-shvrfig6.ppi
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SPECIATION
calculationType custom
calculationMethod 1
xmin 3.0
xmax 12.0
resolution 100
loopfile "loopfig6.dat" # defines <loop1> and <loop2> tags for mass and AsT
numericTags <mass> = <loop1> \
<AsT> = <loop2>
PLOT
plotTitle "CD-MUSIC: As(V) remaining in solution (3 species)<br>(after Stachowicz et al., 2006, Fig. 6)"
xtitle pH
ytitle "As(V) in solution, log (mol/L)"
pxmin 3 # plot limits
pxmax 12
pymin -7
pymax -3
customxcolumn pH # column name from selected output file: see below
lines As5 # ibid
changeColor T
legendTextSize 0 # removes legend (key) from plot
extratext "extratextfig6.dat" # additional text for plot
CHEMISTRY
SELECTED_OUTPUT
-reset false
SOLUTION 1
Temp 25
pH 3
units mol/kgw
As(5) <AsT> mmol/kgw
Na 1e-1
N(5) 1e-1
# the results here differ slightly from the published ones due to small differences in the databases used
# note particularly the sensitivity of the 3 g/L curve at low pH
include 'cdmusic_hiemstra.dat'
USER_PUNCH
-headings pH As5 # column names used above
10 PUNCH -la("H+"), log10(tot("As"))
PHASES ; Fix_H+; H+ = H+ ; log_k 0
SURFACE 1
Goe_uniOHH0.5 3.45 98 <mass> # sites/nm2 m2/g g
-cap 0.85 0.75 # C1 C2 (in F/m2)
Goe_triOH0.5 2.7
-cd_music
-sites_units density
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH
-force_equality true
O2(g) -0.67 # As(5) please
END
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