U-Fhyfig1a.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 3.0
xmax 10.0
resolution 71
loopfile loopUFhy1a.dat
numericTags <pO2> = "-0.7" \
<pHinit> = 3
PLOT
plotTitle "U(VI) adsorption by ferrihydrite with carbonate<br> \
Hiemstra et al. (2009), Fig. 1a"
customXcolumn pH
# pxmin 2
# pxmax 12
# pymin -10
# pymax -3
lines logU
xtitle pH
ytitle "log U(VI) (M)"
extraText extratextfig1a.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 U logU logUppb molCO2(g) Ct mu water
10 PUNCH -la("H+"), TOT("U"), log10(TOT("U")), log10(TOT("U")*238.029*1e6), GAS("CO2(g)"), TOT("C"), mu, TOT("water")
SOLUTION 1
temp 25
pH <pHinit>
pe 14
units mol/kgw
water 0.1 # kg
U 1e-5
N 0.1
Na 0.1 charge
C <CO3t>
SURFACE 1
Fhy_unicOHH0.5 3.5 650 0.1 # 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>
Fix_H+ -<x_axis> NaOH
-force_equality true
UO2(OH)2(s) 0 0
GAS_PHASE
-fixed_volume
CO2(g) 0.0
-volume 0.025 # closed system with 0.025L gas
END
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