carbonates.ppi

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