contour_hfond.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
# black, gray and white colors
SPECIATION
calculationType "contour"
calculationMethod 2
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 "(a) Fe solubility"
plotTitleColor black
xtitle pH
ytitle "log <i>f</i> O<sub>2</sub>(g) (atm)"
contours -8 -7.5 -7 -6.5 -6 -5.5 -5 -4.5 -4 -3.5 -3 -2.5 -2.0
contourFillcolor nd # no fill colours
contourLineWidth 0.3 -0.3 # alternate full and dashed line
contourLineColor black gray3 # alternate black and gray3
contourLabelSize 2 0 # only label 'major' contours
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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