hfope.ppi
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# produces a predominance diagram for the Fe-H2O system using the hunt and track approach, pe scale
#
SPECIATION
jobTitle "Fe-H2O-O2"
calculationType ht1 # the 'hunt and track' method
calculationMethod 1 # 1=calculate, 2=replot, 3=resimplify and replot
mainSpecies Fe # make a Fe diagram
xmin 2.0 # pH range (x-axis) 2-12
xmax 12.0
ymin -90.0 # log f(O2(g)) range (y-axis) -90 to 0
ymax 0.0
resolution 250 # searching takes place over a 250 x 250 grid
PLOT
plotTitle "Fe-O<sub>2</sub>-H<sub>2</sub>O<br>(only HFO precipitates: pe scale)"
xtitle pH
yscale pe # use pe scale - default title is 'pe'
pymin -15 # min y value on plot scale
# pymajor 5 # interval between major ticks and labels on y-scale
pdf T # make a pdf file (assumes Ghostscript installed)
CHEMISTRY
# first simulation - initial solution calculation only calculated once
include 'ht1.inc'
SOLUTION 1
pH 1.8
units mol/kgw
Fe(3) 1e-2 # total Fe in system
Na 1e-1
Cl 1e-1
END
# second (final) simulation - the final simulation is iterated many times as required by the hunt and track procedure
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH 10
-force_equality true
O2(g) <y_axis>
Fe(OH)3(a) 0 0 # the only mineral considered
END
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