contour_hfos.ppi
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# produces a contour plot for the Fe-H2O system with FeT = 0.01 mol/kgw and Fe(OH)3(a) as a possible mineral phase
# select contours from 'simplified' percentiles, i.e. percentiles with pruning
SPECIATION
calculationType "contour"
calculationMethod 1
contourZvariable FeT # plot is for FeT defined in USER_PUNCH
xmin 2.0 # pH range
xmax 12.0
ymin -90.0 # fO2(g) range (controls the redox)
ymax 0.0
resolution 50 # calculate a 50 x 50 grid
PLOT
plotTitle "Fe solubility<br>(b) simplified percentile contours"
xtitle pH
ytitle "log <i>f</i> O<sub>2</sub>(g) (atm)"
contours auto 17 s # 17 contour levels based on smoothed (approx) percentiles
contourFillcolor auto
contourLineWidth auto
contourLineColor auto
contourShiftLabel c
contourLabelSize 2
contourLabelFont "Helvetica"
contourLabelColor auto
contourlabelFigs auto
extraText extratextcontour_hfo.dat
CHEMISTRY
# first simulation
PHASES
Fix_H+; H+ = H+; log_k 0.
SELECTED_OUTPUT
-reset FALSE
-high_precision TRUE
USER_PUNCH
-headings FeT
10 PUNCH log10(TOT("Fe"))
SOLUTION 1
pH 1.8
units mol/kgw
Fe(3) 1e-2
Na 1e-1
Cl 1e-1
END
# second simulation - loop on this
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH 10 # N.B. this works because <x_axis> is substituted without any leading spaces
-force_equality true # for negative values of <x_axis> would have to form a new tag to avoid --value
O2(g) <y_axis> 0.1
Fe(OH)3(a) 0 0 # the only mineral allowed to form - must be in the database used
END # 0 0 means achieve SI=0 and size of initial reservoir is 0 mol Fe(OH)3(a)
# i.e. allow to precipitate but none there to dissolve
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