U-Fhyfig2f.ppi
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SPECIATION
jobTitle "Uranium adsorption by ferrihydrite in the presence of carbonate"
calculationType custom
calculationMethod 1
database 050000c0.tdb # NEA database from JAEA
xmin 2.0
xmax 10.0
resolution 71
loopmin 1e-3
loopmax 20e-3
loopint 19e-3
numericTags <pO2> = "-0.7" \
<pHinit> = 2 \
<mass> = <loop>*102
PLOT
plotTitle "U(VI) adsorption by ferrihydrite with CO<sub>2</sub>(g)<br> \
Hiemstra et al. (2009), Fig. 2f"
customXcolumn pH
pymin -10
pymax -5
lines logU
labels "0.001M Fe" "0.02M Fe"
xtitle pH
ytitle "log U(VI) (M)"
legendtextsize 0
extraText extratextfig2f.dat
CHEMISTRY
include cdmusic_hiemstra.dat
PRINT
-reset false
PHASES
Fix_H+
H+ = H+
log_k 0.0
UO2(OH)2(s)
UO2(OH)2 + 2H+ = UO2+2 + 2H2O
log_k 5.3
SELECTED_OUTPUT
-high_precision true
-reset false
USER_PUNCH
-headings pH logU %sorbed
10 PUNCH -la("H+"), log10(TOT("U")), 100*SURF("U","Fhy")/SYS("U")
SOLUTION 1
temp 25
pH <pHinit>
pe 14
units mol/kgw
water 1 # kg
U 1e-6
N 0.1
Na 0.1 charge
SURFACE 1
Fhy_unicOHH0.5 3.5 650 <mass> # sites/nm2 m2/g g
Fhy_unieOHH0.5 2.5
Fhy_triOH0.5 1.2
-cap 1.15 0.9 # C1 C2 (in F/m2)
-cd_music
-sites_units density
EQUILIBRIUM_PHASES
O2(g) <pO2>
CO2(g) -3.438 # 0.365 mbar
Fix_H+ -<x_axis> NaOH
-force_equality true
UO2(OH)2(s) 0 0
END
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