As3-Pfig6left.ppi
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# Stachowicz et al. (2008), Fig 6 (left) As(III)-P competition
# Journal of Colloid and Interface Science 320 (2008) 400–414.
SPECIATION
calculationType custom
calculationMethod 1
xmin 3.0
xmax 12.0
resolution 91
PLOT
plotTitle "CD-MUSIC: As(III)-P competition<br>(after Stachowicz et al., 2008, Fig. 6 (left))"
xtitle pH
ytitle "As(III) in solution, log (mol/L)"
loopmin 0
loopmax 0.75
loopint 0.25
xaxislength 110
pxmin 3
pymin -7
pymax -3
customxcolumn pH
lines As3
changeColor T
labelsize 0
labels "no PO4" "0.25 mM PO4" "0.50 mM PO4" "0.75 mM PO4"
legendtextsize 2
extratext "extratextfig6left.dat"
numericTags <mass> = 5
CHEMISTRY
SELECTED_OUTPUT
-reset false
SOLUTION 1
Temp 25
pH 3
units mol/kgw
As 0.5 mmol/kgw # total As
Na 1e-1 # background electrolyte
Cl 1e-1 # [N5] is not N(5) to avoid redox control
P <loop> mmol/kgw # total P: <loop> generated from loopmin, loopmax & loopint
include 'cdmusic_hiemstra.dat' # adsorbed species database
USER_PUNCH
-headings pH As3 # these column names are used in customxcolumn and lines 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) -70
END
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