carbonates.ppi
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SPECIATION
jobTitle "C predominance in the presence of selected Ca, Mg and Zn carbonates"
calculationType ht1
calculationMethod 1
mainSpecies C
xmin 4.0
xmax 12.0
ymin -5.0
ymax -1.0
resolution 200
PLOT
plotTitle "Ca-Mg-Zn-CO<sub>3</sub>"
xtitle pH
ytitle "log <i>f</i> CO<sub>2</sub>(g)"
simplify 1.0
extraText "extratextcarbonates.dat"
CHEMISTRY
PHASES
Fix_H+
H+ = H+
log_k 0.0
Hydrozincite
Zn5(OH)6(CO3)2 + 10H+ = 5Zn+2 + 2CO2 + 8H2O
log_k 45.0 #9.0
-delta_H -256.5 kJ #Preis & Gamsjager 2001
SELECTED_OUTPUT
-high_precision true
-reset false
include 'ht1combinedCO3.inc' # includes CO2 constraint
SOLUTION 1
temp 25
pH 7
pe 5
redox pe
units mmol/kgw
density 1
-water 1 # kg
Ca 5
Mg 2
Zn 5
Cl 24 charge
END
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH 10 # ... but no Na present as a background electrolyte
-force_equality true
O2(g) -0.68 0.1
CO2(g) <y_axis> 2 # limit at high pH (corners)
Halite -12 0.1 # This is necessary to provide a source of Na for Fix_H+ when it goes -ve
#ZnCO3:H2O 0 0
Dolomite 0 0
Calcite 0 0
Smithsonite 0 0
#Aragonite 0 0
#Dolomite(d) 0 0
Magnesite 0 0
Zincite(c) 0 0
ZnO(a) 0 0
#Zn(OH)2-e 0 0
#Zn(OH)2-g 0 0
#Zn(OH)2-b 0 0
#Natron 0 0
#Zn(OH)2-c 0 0
#Nesquehonite 0 0
#Zn(OH)2-a 0 0
Hydrozincite 0 0
#Huntite 0 0
Brucite 0 0
#Artinite 0 0
Portlandite 0 0
#Zn2(OH)3Cl 0 0
#Hydromagnesite 0 0
#Zn5(OH)8Cl2 0 0
#ZnCl2 0 0
#ZnMetal 0 0
END
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