Fesolubilityxaxisloop2.ppi
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SPECIATION
calculationType custom
calculationMethod 1
xmin 2 # x-axis variable will vary from 2 to 12 in 100 steps in the final simulation
xmax 12 # these changes in the x- (and y-axis) variable do not cause a line feed in the 'out' file
resolution 100
loopmin -4 # looping over the entire input file with <loop> ranging from -4 to -1
loopmax -1 # in log steps of 1
loopint 1
looplogvar 1 # = 1 means that <loop> = 10^<loop> immediately after the value is generated
PLOT
plotTitle "Fe(OH)3(a) solubility vs pH<br>(using x_axis and loop tags)"
xtitle pH
ytitle "log<sub>10</sub> Fe<sub>T</sub> (mol/kgw)"
pymax 0
customXColumn pH # pH is defined as a column heading below
lines FeT # FeT is defined as a column heading below
changecolor T
useLineColorDictionary 0 # 0 = use the ‘randomly’ selected colours generated by PhreePlot not the dictionary
legendTextSize 2 # legend is defined in extratext which includes legend title
labels "10<sup>-4</sup>M F" "10<sup>-3</sup>M F" "10<sup>-2</sup>M F" "10<sup>-1</sup>M F"
extratext extratextlegend.dat # contains the position to where the legend will be relocated
CHEMISTRY
# calculations done in two simulations - faster to only do the initial solution calculations once
# however, all simulations are repeated whenever the <loop> variable changes which makes this setup work
# first simulation - initial solution calculations will be carried out once for each loop
PHASES
Fix_H+; H+ = H+; log_k 0
SELECTED_OUTPUT
-reset FALSE
USER_PUNCH
headings pH FeT # defines column names in the selected output and 'out' files
10 PUNCH -la("H+"), log10(TOT("Fe")) # defines the values
SOLUTION 1
pH 1.8
units mol/kgw
Fe(3) 1e-1 # total Fe+3
Na <loop> # current value of <loop>
F <loop>
END
# it is computationally quicker to split into two simulations when possible
# second simulation - this final simulation only will be repeated whenever the <x_axis> variable changes ('final' is critical here)
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH 10
-force_equality true
O2(g) -0.677
Fe(OH)3(a) 0 0 # amorphous Fe(OH)3 will only precipitate, not dissolve
END
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