gridFeNiS.ppi
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SPECIATION
Database llnl.dat # this is a larger database, meaning more species, meaning slower
calculationType grid
calculationMethod 1
mainSpecies "Ni"
xmin 2.0
xmax 12.0
ymin -75.0
ymax 0.0
resolution 101
fillColorDictionary ..\FeNiS\fillcolor.dat
PLOT
plotTitle "Fe-Ni-S<br>(using llnl.dat)"
xtitle pH
ytitle "log <i>f </i>O<sub>2</sub>(g)"
pointSize 1.5
extraText ..\FeNiS\extratextFeNiS.dat # file with additional text to be added to plot
CHEMISTRY
include 'ht1.inc'
# first simulation - initial colution calculation
PHASES
SOLUTION 1
Temp 80
pH 1.8
units mol/kgw
density 1
Fe(2) 1e-3
Na 1e-1
Ni 1e-3 # total concns
S(6) 1e-2
Cl 1e-1 charge
END
# second simulation - only repeats this simulation while tracking
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH # drives the x-axis
-force_equality true
O2(g) <y_axis> 0.1 # drives the y-axis
Polydymite 0 0 # list of possible minerals
Vaesite 0 0
Pyrite 0 0
Millerite 0 0
Heazlewoodite 0 0
Troilite 0 0
Pyrrhotite 0 0
Ni 0 0
S 0 0
Nickelbischofite 0 0
NiCl2:4H2O 0 0
NiCl2:2H2O 0 0
FeO 0 0
Fe(OH)2 0 0
Wustite 0 0
Goethite 0 0
Bunsenite 0 0
Lawrencite 0 0
Ni(OH)2 0 0
Fe 0 0
NiCl2 0 0
Fe(OH)3 0 0
Hematite 0 0
Magnetite 0 0
NaFeO2 0 0
Trevorite 0 0
Molysite 0 0
Melanterite 0 0
Mirabilite 0 0
Morenosite 0 0
NiSO4:6H2O(alpha) 0 0
Na 0 0
Thenardite 0 0
FeSO4 0 0
NiSO4 0 0
Na2O 0 0
Na3H(SO4)2 0 0
Jarosite-Na 0 0
Fe2(SO4)3 0 0
END
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