As5-shvrfig7.ppi
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SPECIATION
calculationType species # plot all As species f(pH) including adsorbed species
calculationMethod 1
mainSpecies "As" #
xmin 3.0
xmax 12.0
resolution 100 # controls the number of points at which speciation is calculated
loopFile "loopfig7.dat" # defines <loop1> and <loop2> which are used below
numericTags <AsT> = <loop1> \
<mass> = <loop2>
PLOT
plotTitle "CD-MUSIC: As(V) surface speciation<br>(after Stachowicz et al., 2006, Fig. 7)"
xtitle pH
customxcolumn 2 # 2nd column in selected output created by adsspeciesvsph.inc
pxmin 3 # plot xmin
labelSize 1.5
minimumyvalueforplotting 0.1 # can be used to omit plotting of species that are always below this value
# here the As(3) species
extratext "extratextfig7.dat"
legendTextSize 0 # turn off legend to the right of the plot
CHEMISTRY
include 'adsspeciesvsph.inc' # this controls exactly what is plotted (see the system directory for the file)
# must 'punch' x-axis, y-axis pairs
SELECTED_OUTPUT
-reset false
SOLUTION 1
Temp 25
pH 2.9
units mol/kgw
As(5) <AsT> mmol/kgw # total As(5) concn
Na 1e-1 # background electrolyte
N(5) 1e-1 # N(5) only stable in oxidising environments
include 'cdmusic_hiemstra.dat'
#
# Arsenate - these are the actual figures used in the SHR2006 paper and change the speciation from the above database slightly
#
SURFACE_SPECIES
Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O
log_k 26.62 # SHR2006 26.60 # SHR2008
-cd_music 0.30 -1.30 0 0 0
2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O
log_k 29.29 # SHR2006 29.77 # SHR2008
-cd_music 0.47 -1.47 0 0 0
2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O
log_k 32.69 # SHR2006 33.00 # SHR2008
-cd_music 0.58 -0.58 0 0 0
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
END
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