Uhfo.ppi
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SPECIATION
jobTitle "Uranium redox and speciation"
mainSpecies "U"
calculationType ht1
calculationMethod 1
database NAPSI_290502(260802).DAT # relatively recently revised database for U
fillColorDictionary "fillcolor.dat"
xmin 2.0 # minimum pH
xmax 9.0 # maximum pH
ymin -75.0 # minimum PO2(g) to generate variable redox
ymax 0.0 # maximum PO2(g)
resolution 400
PLOT
plotTitle "U-Fe-C-H<sub>2</sub>O<br>(with adsorbed speciation)"
xtitle pH
yscale pe # use pe for the y-scale
pymin -10.0 # on the pe scale
extraText "extratextUhfo.dat"
CHEMISTRY
TITLE U Sorption to ferrihydrite according to DLM and database derived and used by
Luo et al. Journal of Contaminant Hydrology 92, 129–148 (2007)
include 'U-Hfo.dat'
include 'ht1.inc'
# first simulation - initial solution calculations
SOLUTION 1
temp 25
pH 1.8 # initial pH is just less than pHmin
units mol/kgw
Na 0.1
Fe 1e-4
U(6) 1e-6
Cl 0.1 charge
EQUILIBRIUM_PHASES
Fe(OH)3(am) 0 0 # NB name of related mineral is different from wateq4f.dat
SURFACE 1
Hfo_sOH Fe(OH)3(am) equilibrium_phase 0.005 53300
Hfo_wOH Fe(OH)3(am) equilibrium_phase 0.2
SAVE surface 1
END
# second simulation - loops on the final simulation
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH 10
-force_equality true
O2(g) <y_axis> 0.1
CO2(g) -3.5 1.0
Graphite 0 0
UO2(s) 0 0
#Goethite 0 0
Siderite 0 0
FeCO3(pr) 0 0
#Fe(OH)3(mic) 0 0
Schoepite 0 0
Rutherfordine 0 0
Fe(OH)3(am) 0 0
#Fe(cr) 0 0
#Hematite 0 0
#Magnetite 0 0
END
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