UPF.ppi
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SPECIATION
jobTitle "Uranium complexation"
database NAPSI_290502(260802).DAT
calculationType ht1
calculationMethod 1
mainSpecies U P F Fe C # calculate diagrams for these 5 elements
xmin 2.0 # minimum pH etc used to generate the plot
xmax 10.0
ymin -80.0
ymax 0.0
loopMin -6.0
loopMax -6.0
loopInt 1
loopLogVar 1
resolution 200
PLOT
plotTitle "U complexation in the presence of F and P<br>(loops on the main species)"
xtitle pH
ytitle "log <i>f</i> O<sub>2</sub>(g)"
xoffset 20.0
yoffset 150.0
labelSize 1.7
extraText "extratextUPF.dat"
multiPagefile f # make one ps file per element not one file overall
CHEMISTRY
include 'U-Hfo.dat' # revised database for U surface species - also other surface species
include 'ht1.inc' # standard code to generate predominance diagrams
SOLUTION 1
temp 25
pH 1.3
units mol/kgw
U <loop>
Na 1e-1
Cl 1e-1
F 1e-2
S(6) 1e-2
P 1e-4
Fe 1e-2
EQUILIBRIUM_PHASES 1
Fe(OH)3(am) 0 0
END
# second simulation - loops on the final simulation
#PRINT; reset true
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
# PSI database
Pyrite 0 0
Troilite 0 0
UF4:2.5H2O(cr) 0 0
Graphite 0 0
S(rhomb) 0 0
#Goethite 0 0
UO2(s) 0 0
#Fe(OH)3(mic) 0 0
Fe(cr) 0 0
Fe(OH)3(am) 0 0
Siderite 0 0
FeCO3(pr) 0 0
Chernikovite 0 0
#Hematite 0 0
Schoepite 0 0
#Magnetite 0 0
Melanterite 0 0
Rutherfordine 0 0
U(OH)2SO4(cr) 0 0
(UO2)3(PO4)2:4H2O(cr) 0 0
END
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