pcsorptionmetals1.ppi
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# plots % sorption vs pH curve for a variety of metals in the presence of Hfo and CO2(g) in 0.1M NaNO3
SPECIATION
calculationType "custom"
calculationMethod 1
xmin -10 # range of logH
xmax -3
loopMin -3 # each curve is for a different total metal concn (= z-loop value)
loopMax -3 # (here only 1 set of curves but the capability is there to do more)
loopInt 0.0
loopLogVar 1
resolution 100 # this controls the smoothness of the output
numericTags <pco2> = -3.5 # change this to change the log10(PCO2(g))
PLOT
plotTitle "%sorbed vs pH curves: 8 elements"
xtitle "pH"
ytitle "%sorbed"
lines Pb As Ni Zn Cd Cu Ca Mg
lineWidth 0.4
labelSize 2.0
legendTextSize 2 # size of text in the legend which is placed by default to the right
customXcolumn "pH" # ... change position of legend with <legend> in extratext file.
extratext extratextmetals1.dat # additional text to be added to the plot
CHEMISTRY
# all in one simulation
include hfo.inc # standard Hfo block (consistent with Dzombak and Morel's HFO)
PHASES
Fix_H+
H+ = H+
log_k 0.0
SOLUTION 1
-units mol/kgw
pH 3.0
Pb <loop> # equimolar total concns
As <loop>
Ni <loop>
Zn <loop>
Cd <loop>
Cu <loop>
Ca <loop>
Mg <loop>
Fe 1e-2
Na 0.1 # background electrolyte
N(5) 0.1 charge
SELECTED_OUTPUT
-high_precision TRUE
-reset FALSE
USER_PUNCH
-headings pH Pb As Ni Zn Cd Cu Ca Mg # this determines the order of the curves
1 Pb = 0
2 As = 0
3 Ni= 0
4 Cd = 0
5 Zn = 0
6 Cu = 0
7 Ca = 0
8 Mg = 0
10 if (SYS("Pb")<=0) THEN 20
11 Pb = 100*SURF("Pb","Hfo")/SYS("Pb")
20 if (SYS("As")<=0) THEN 30
21 As = 100*SURF("As","Hfo")/SYS("As")
30 if (SYS("Ni")<=0) THEN 40
31 Ni = 100*SURF("Ni","Hfo")/SYS("Ni")
40 if (SYS("Cd")<=0) THEN 50
41 Zn = 100*SURF("Zn","Hfo")/SYS("Zn")
50 if (SYS("Cd")<=0) THEN 60
51 Cd = 100*SURF("Cd","Hfo")/SYS("Cd")
60 if (SYS("Cu")<=0) THEN 70
61 Cu = 100*SURF("Cu","Hfo")/SYS("Cu")
70 if (SYS("Ca")<=0) THEN 80
71 Ca = 100*SURF("Ca","Hfo")/SYS("Ca")
80 if (SYS("Mg")<=0) THEN 90
81 Mg = 100*SURF("Mg","Hfo")/SYS("Mg")
90 punch -la("H+"), Pb, As, Ni, Zn, Cd, Cu, Ca, Mg
EQUILIBRIUM_PHASES 1
Fix_H+ <x_axis> NaOH 10.0
-force_equality true
O2(g) -0.67 # atmospheric
CO2(g) <pco2> # defined as a tag above (albeit a constant)
Fe(OH)3(a) 0 0 # ppt but do not dissolve
END
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