SbS.ppi
|
|
|
SPECIATION
jobTitle "Sb-O2-H2O"
Database llnl.dat # has Sb data
calculationType ht1
calculationMethod 1
mainSpecies "Sb"
xmin 5.0
xmax 10.0
ymin -85.0
ymax 0.0
resolution 400 # need an even higher resolution to get smooth low-angled boundaries
PLOT
plotTitle "Sb-S-O<sub>2</sub>-CO<sub>2</sub>-H<sub>2</sub>O<br>(demonstrates increased weighting of Fix_H+)"
xtitle pH
ytitle "log <i>f</i> O<sub>2</sub>(g)"
extraText "extratextSbS.dat"
CHEMISTRY
# first simulation
include 'ht1s.inc' # adds "...(s)" for mineral phases to avoid confusion with aq species
PHASES
Fix_H+
H+ = H+
log_k 0.0
SOLUTION 1 # Kerfoot, GWB 15 Dec 2005
Temp 18
pH 3.00
units mol/kgw
Sb 3e-7 # total Sb
S(6) 4.4e-4
Na 0.0027
K 0.00020
Mn 1e-4
Ca 9.93e-4
Fe(2) 1e-4
Cl 5e-5
END
# second simulation
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH
-force_equality true
O2(g) <y_axis> 0.1
CO2(g) -3.523 1.0
Pyrite 0 0
Stibnite 0 0
Sb 0 0
Sb(OH)3 0 0
S 0 0
Fe(OH)2 0 0
Mn(OH)2(am) 0 0
Sb2O3 0 0
Fe(OH)3 0 0
Sb2O4 0 0
Sb4O6(cubic) 0 0
Rhodochrosite 0 0
Siderite 0 0
Calcite 0 0
Sb4O6(orthorhombic) 0 0
Sb2O5 0 0
END
|
|