NiS.ppi
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# predominance diagram for Ni in the presence of S and C (employing the Halite ploy)
SPECIATION
jobTitle "Ni-S-C-H2O"
calculationType ht1
calculationMethod 1
mainSpecies "Ni"
xmin 2.0 # calculate pH 2-10
xmax 10.0
ymin -80.0 # calculate log f(O2(g)) -80 to 0
ymax 0.0
resolution 250 # track on a 250 x 250 grid
PLOT
plotTitle "Ni-S-C-O<sub>2</sub>-H<sub>2</sub>O at 20<sup>o</sup>C"
xtitle pH
ytitle "log <i>f</i> O<sub>2</sub>(g)"
extraText "extratextNiS.dat"
CHEMISTRY
# first simulation - initial solution calculation
include 'ht1s.inc' # standard predominance diagram code
SOLUTION 1
Temp 20
pH 1.8 # initial pH less than pHmin to hope that Fix_H+ works (but see below)
units mol/kgw
Ni 1e-2 # total Ni etc
S(6) 1e-2
Na 1e-1 charge # background electrolyte
Cl 1e-1
END
# second simulation
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH # Fix_H+ defined in ht1.inc
-force_equality true
O2(g) <y_axis>
CO2(g) -1.5 1 # limit max CO2 supplied to 1 mol
Millerite 0 0 # list of possible minerals
Sulfur 0 0
Ni(OH)2 0 0
Halite -12 1 dis # reduction of S(6) produces a lot of OH- so may actually need HCl
Bunsenite 0 0 # (or -NaOH) to adjust pH - can't specify +NaOH and +HCl so use -NaOH.
NiCO3 0 0 # This Halite phase ensures that there will always be some Na to take away.
Nahcolite 0 0 # To avoid this, either reduce initial pH to pH 1 or add more Na(Cl) or add less S(6).
Morenosite 0 0
Retgersite 0 0
Natron 0 0
Thermonatrite 0 0
Thenardite 0 0
Mirabilite 0 0
Ni4(OH)6SO4 0 0
Trona 0 0
END
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