Fig2.3.ppi
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# Fig 2.3, p21
# constant pH isotherm (anion, A3-)
SPECIATION
calculationType custom
xmin -9
xmax -1
resolution 41
loopMin 6
loopMax 11
loopInt 1
numericTags <x> = <pxmax>-0.3*(<pxmax>-<pxmin>) \
<y> = <pymin>+0.15*(<pymax>-<pymin>) \
<totFe> = 1e-3 \
<mass> = <totFe>*90 \
<pH> = <loop> \
<logh> = -<loop> \
<mu> = 0.1 \
<Hfo_w> = <totFe>*0.2 \
<Hfo_s> = <totFe>*0.005 \
<solutionspecies> = ""
characterTags <cation> = "Na" \
<anion> = "Cl" \
<salt> = "NaCl" \
<base> = "NaOH" \
<ion> = "A-3" \
<el> = "A" \
<elsalt> = "Na3A"
PLOT
plotTitle "A<sup>3-</sup>: Figure 2.3"
xAxisLength 144
xoffset 50
pymin -5
customXcolumn logfreeactivity
xtitle "log (A<sup>3-</sup>)"
ytitle "log sorbed (mol A/mol HFO)"
lines logsorbed
labels 6 7 8 9 10 11 # labels for the plot
labelSize 2
legendTextSize 0 # no legend
extratext extratextFig23.dat
ticksize 9999999 # large +ve size gives a grid
CHEMISTRY
SOLUTION_MASTER_SPECIES
A A-3 0.0 32 32
SOLUTION_SPECIES
A-3 = A-3
log_k 0
SURFACE_SPECIES
Hfo_wOH + A-3 + H+ = Hfo_wA-2 + H2O
log_k 18 # K1A
Hfo_wOH + A-3 + 2H+ = Hfo_wHA-1 + H2O
log_k 24 # K2A
PHASES
Fixed_H+
H+ = H+
log_k 0
Fixed_el
<ion> = <ion>
log_k 0
SOLUTION 1
-units mol/kgw
pe 10
pH <pH>
<cation> <mu>
<anion> <mu> #charge
SELECTED_OUTPUT
-reset FALSE
-pH TRUE
USER_PUNCH
-headings pH logsorbed logfreeactivity
10 logsorbed = log10(SURF("<el>")/<totFe>)
20 PUNCH -la("H+"), logsorbed, la("<ion>")
SURFACE 1
Hfo_w <Hfo_w> 600. <mass>
Hfo_s <Hfo_s>
EQUILIBRIUM_PHASES
Fixed_H+ <logh> <base> 1
-force_equality TRUE
Fixed_el <x_axis> <elsalt> 10
-force_equality TRUE
END
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