CO2goethitefit.ppi
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SPECIATION
database wateq4f.dat
rewriteInputFile T
calculationType fit
calculationMethod 1
numericTags <sa> = 70 \
<z1> = -<z0> \
<molCO2> = <C4>*1e-3
FIT
dataFile villalobos2000.txt
dependentVariableColumnObs obsSorbed
dependentVariableColumnCalc sorbedC
fitFiniteDiffStepSize 1.0E-2
fitWeightingMethod 2
weightColumn weight
fitParameterNames log_k z0
fitLogParameters 0 0
fitAdjustableParameters 1 1
fitParameterValues 22.429768684377 0.72590217292346
updateFitParameters T
PLOT
plotTitle "Carbonate sorbed on goethite vs pH<br>(Villalobos & Leckie (2000) data & CD-MUSIC)"
xtitle "pH"
ytitle "Carbonate sorbed (\mmol/m<sup>2</sup>)"
lines sorbedC
lineWidth 0.4
changeColor T
customXcolumn pH
points observed
pointSize 2 0.1
labels ""
labelSize 1.5
labelEffort 2
extraText extratextCO2.dat
CHEMISTRY
TITLE Villalobos and Leckie JCIS 22, 3787-3802 (2000) Fig. 6(a)
include "cdmusic_hiemstra.dat"
SURFACE_SPECIES
2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O
log_k <log_k>
-cd_music <z0> <z1> 0 0 0
SURFACE 1
Goe_uniOHH0.5 3.45 <sa> <mass>
-cap 0.85 0.75
Goe_triOH0.5 2.7
-cd_music
-sites_units density
PHASES
Fix_H+
H+ = H+
log_k 0.0
SOLUTION 1
Na <Na> mol/kgw
Cl <Cl> mol/kgw charge
SELECTED_OUTPUT
-high_precision TRUE
-reset FALSE
USER_PUNCH
-headings pH dissC totC sorbedC pCO2 Alk
10 totC = SYS("C")
20 sorbedC = SURF("C","Goe")*1e6/(<sa>*<mass>)
30 dissC = tot("C")*1e6
40 pCO2 = SI("CO2(g)")
50 punch -la("H+"), dissC, totC, sorbedC, pCO2, Alk
EQUILIBRIUM_PHASES 1
Fix_H+ -<obspH> NaOH 10.0
-force_equality true
GAS_PHASE
-fixed_volume
N2(g) 1.0
CO2(g) 0.0
-volume <Vg>
REACTION
CO2 1.0
<molCO2>
END
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