gridUCO3wq.ppi
SPECIATION
jobTitle "Uranium redox and speciation"
Database "wateq4f.dat"
calculationType "grid"
calculationMethod 1
mainSpecies "U"
xmin 2.0
xmax 10.0
ymin -80.0
ymax 0.0
loopmin -6
loopmax -6
loopint 0
looplogvar 1
resolution 81
PLOT
plotTitle "Uranium hydrolysis and redox: wateq4f.dat"
xtitle "pH"
ytitle "log f O2(g)"
extraText ..\UCO3extratextUCO3.dat
CHEMISTRY
include "ht1.inc"
KNOBS
-conv 1e-8 # Default is 1e-12 for high_precision but noisy boundaries - jump across
-iterations 500 # 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 1e-6
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
Uraninite(c) 0 0
UO2(a) 0 0
U4O9(c) 0 0
Schoepite 0 0
B-UO2(OH)2 0 0
UO3(gamma) 0 0
Nahcolite 0 0
Gummite 0 0
Rutherfordine 0 0
Natron 0 0
Thermonatrite 0 0
U3O8(c) 0 0
Trona 0 0
Na4UO2(CO3)3 0 0
END