gridFeNiS.ppi

SPECIATION
  Database                             llnl.dat                         # this is a larger database, meaning more species, meaning slower
  calculationType                      grid
  calculationMethod                    1
  mainSpecies                          "Ni"
  xmin                                 2.0
  xmax                                 12.0
  ymin                                 -75.0
  ymax                                 0.0
  resolution                           101
  fillColorDictionary                  ..\FeNiS\fillcolor.dat

PLOT
  plotTitle                            "Fe-Ni-S<br>(using llnl.dat)"
  xtitle                               pH
  ytitle                               "log <i>f </i>O<sub>2</sub>(g)"
  pointSize                            1.5
  extraText                            ..\FeNiS\extratextFeNiS.dat         # file with additional text to be added to plot

CHEMISTRY

include 'ht1.inc'

# first simulation - initial colution calculation
PHASES
SOLUTION 1
   Temp      80
   pH        1.8
   units     mol/kgw
   density   1
   Fe(2)     1e-3
   Na        1e-1
   Ni        1e-3                                                    # total concns
   S(6)      1e-2
   Cl        1e-1 charge
END


# second simulation - only repeats this simulation while tracking
USE solution 1
EQUILIBRIUM_PHASES 1
   Fix_H+     -<x_axis> NaOH                                         # drives the x-axis
     -force_equality true
   O2(g)      <y_axis>   0.1                                         # drives the y-axis

   Polydymite                     0 0                                # list of possible minerals
   Vaesite                        0 0
   Pyrite                         0 0
   Millerite                      0 0
   Heazlewoodite                  0 0
   Troilite                       0 0
   Pyrrhotite                     0 0
   Ni                             0 0
   S                              0 0
   Nickelbischofite               0 0
   NiCl2:4H2O                     0 0
   NiCl2:2H2O                     0 0
   FeO                            0 0
   Fe(OH)2                        0 0
   Wustite                        0 0
   Goethite                       0 0
   Bunsenite                      0 0
   Lawrencite                     0 0
   Ni(OH)2                        0 0
   Fe                             0 0
   NiCl2                          0 0
   Fe(OH)3                        0 0
   Hematite                       0 0
   Magnetite                      0 0
   NaFeO2                         0 0
   Trevorite                      0 0
   Molysite                       0 0
   Melanterite                    0 0
   Mirabilite                     0 0
   Morenosite                     0 0
   NiSO4:6H2O(alpha)              0 0
   Na                             0 0
   Thenardite                     0 0
   FeSO4                          0 0
   NiSO4                          0 0
   Na2O                           0 0
   Na3H(SO4)2                     0 0
   Jarosite-Na                    0 0
   Fe2(SO4)3                      0 0
END