CO2goethitecarb.ppi
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SPECIATION
Database wateq4f.dat
calculationType simulate # similar format to 'fit' but no optimization
calculationMethod 1
numericTags <sa> = 70 \ # tag value from the fit data file
<z1> = -<z0> \ # new definition - z0 is already defined as a fit parameter below
<molCO2> = "<C4>*1e-3" # transformation of selected output value
FIT
dataFile villalobos2000.txt # fit data file
dependentVariableColumnObs obsSorbed # column defined in fit data file
dependentVariableColumnCalc sorbedC # column defined in selected output file
fitParameterNames log_k z0 # two parameters - these are the names and tag names
fitLogParameters 0 0 # 0 means no log transformation of parameter value
fitParameterValues 22.42933879108 0.72327162992052 # parameter values
PLOT
plotTitle "Carbonate sorbed on goethite vs pH<br>(Villalobos & Leckie (2000) data & CD-MUSIC)"
xtitle pH
ytitle "Dissolved carbonate (\mmol/L)"
customXcolumn pH # name of column from out file to use as x axis
lines dissC
lineWidth 0.4
changeColor T # subsets have different colors
labelSize 1.5
labelEffort 2
labels "63 \mM CO<sub>2</sub>, 0.01M" \ # text strings to be used as labels in plot - used in this order
"90 \mM CO<sub>2</sub>, 0.01M" \ # N.B. \m gives Greek mu (or micro)
"133 \mM CO<sub>2</sub>, 0.01M" \
"63 \mM CO<sub>2</sub>, 0.1M" \
"90 \mM CO<sub>2</sub>, 0.1M" \
"133 \mM CO<sub>2</sub>, 0.1M"
CHEMISTRY
TITLE Villalobos and Leckie JCIS 22, 3787-3802 (2000) Fig. 6(b)
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 # <obspH> is from fit data file
-force_equality true
GAS_PHASE # no O2(g) otherwise will get oxidation to HNO3
-fixed_volume
N2(g) 1.0
CO2(g) 0.0
-volume <Vg> # <Vg> is read from the fit data file
REACTION
CO2 1.0
<molCO2> # <molCO2> is defined from <C4> (see above) which is read from the fit data file
END
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