UCO3jaea.ppi
SPECIATION
jobTitle "Uranium redox and speciation"
calculationType "ht1"
calculationMethod 1
database 011213c2.tdb # PHRREQC-format database: must download this from http://migrationdb.jaea.go.jp/english.html
mainSpecies "U"
xmin 2.0
xmax 10.0
ymin -80.0
ymax 0.0
loopmin -6
loopmax -6
loopint 0
looplogvar 1
resolution 250
PLOT
plotTitle "Uranium hydrolysis and redox (JAEA)"
xtitle "pH"
ytitle "log f O2(g)"
extraText extratextUCO3.dat
CHEMISTRY
include "ht1.inc"
KNOBS
-conv 1e-8 # Default is 1e-12 for high_precision but noisy boundaries - jump across
-iterations 100 # Default is 100. Increase for some complex problems
-pe_step_size 2 # For complex systems, eg with several surfaces decrease to 2. Default is 10
SOLUTION 1
temp 25
pH 1.8
units mol/kgw
U
Na 1e-1
Cl 1e-1
END
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ - NaOH 10
-force_equality true
O2(g) 0.1
CO2(g) -3.5 1.0
UO2(CR) 0 0
UO2.25(C 0 0
UO2.25(B 0 0
UO2.3333 0 0
UO2(AM) 0 0
UO2.6667 0 0
UO2CL(CR 0 0
UOCL2(CR 0 0
UO3.2H2O 0 0
UO2(OH)2 0 0
UO3.0.9H 0 0
UO2CLOH. 0 0
NAUO3(CR 0 0
UCL5(G) 0 0
UO3(GAMM 0 0
UO3(BETA 0 0
UO3(ALPH 0 0
UO2CL2.3 0 0
U5O12CL( 0 0
UO2CL2.H 0 0
UOCL(CR) 0 0
UO2CL2(C 0 0
UO2CO3(C 0 0
UOCL3(CR 0 0
UCL3(CR) 0 0
UCL4(CR) 0 0
NA2UO4(A 0 0
NA2U2O7( 0 0
(UO2)2CL 0 0
U2O2CL5( 0 0
UCL4(G) 0 0
UCL5(CR) 0 0
NA3UO4(C 0 0
UO2CL2(G 0 0
UCL3(G) 0 0
UO3(G) 0 0
NA4UO2(C 0 0
UCL6(CR) 0 0
UC(CR) 0 0
UH3(BETA 0 0
UCL6(G) 0 0
UO2(G) 0 0
UC1.94(A 0 0
U(CR) 0 0
U2CL8(G) 0 0
UCL2(G) 0 0
U2CL10(G 0 0
UO(G) 0 0
UCL(G) 0 0
U2C3(CR) 0 0
U(G) 0 0
END