Pb.ppi

SPECIATION
  jobTitle                             "Lead speciation"
  Database                             llnl.dat            # large database
  calculationType                      ht1                 # hunt and track approach
  calculationMethod                    1
  mainSpecies                          "Pb"
  xmin                                 2.0
  xmax                                 10.0
  ymin                                 -80.0
  ymax                                 0.0
  resolution                           500                 # tracks on a 500 x 500 grid

PLOT
  plotTitle                            "Pb-S-C-P-H<sub>2</sub>O<br>(two simulations)"
  xtitle                               pH
  ytitle                               "log <i>f</i> O<sub>2</sub>(g)"
  labelColor                           blue                # colour of the field labels
  info                                 nd blue             # colour of the info and filename
  extraText                            "extratextPb.dat"

CHEMISTRY

  include 'ht1.inc' 

# first simulation - initial solution calculation only
SOLUTION 1
   temp  25
   pH    1.8
   units mol/kgw
   Pb    5e-4
   S     2e-4
   F     5e-4
   P     1e-5
   Na    1e-1
   Cl    1e-1 charge
END


# second simulation - equilibrate

USE solution 1                                             # saves recalculation

EQUILIBRIUM_PHASES 1
   Fix_H+ -<x_axis>  NaOH 10
     -force_equality true
   O2(g)  <y_axis>  0.1
   CO2(g) -3        1.0

  Pb(H2PO4)2                     0 0                       # these minerals were obtained by first running with resolution = 1 & PRINT -true
  Pb4O(PO4)2                     0 0                       # this special case produces a list of all the possible mineral species
  Pyromorphite-OH                0 0
  Pb3(PO4)2                      0 0
  PbHPO4                         0 0
  Galena                         0 0
  #Ice                           0 0
  Matlockite                     0 0
  PbFCl                          0 0
  #Halite                        0 0
  Cotunnite                      0 0
  Paralaurionite                 0 0
  S                              0 0
  Pb                             0 0
  PbF2                           0 0
  C                              0 0
  Litharge                       0 0
  Massicot                       0 0
  Nahcolite                      0 0
  Cerussite                      0 0
  Anglesite                      0 0
  Phosgenite                     0 0
  Pb2Cl2CO3                      0 0
  Mirabilite                     0 0
  Pb4Cl2(OH)6                    0 0
  Thenardite                     0 0
  Natron                         0 0
  Na2CO3:7H2O                    0 0
  Thermonatrite                  0 0
  Na2CO3                         0 0
  Lanarkite                      0 0
  PbCO3.PbO                      0 0
  Na                             0 0
  Plattnerite                    0 0
  Pyromorphite                   0 0
  Pb3SO6                         0 0
  Na2O                           0 0
  Pb4SO7                         0 0
  Na3H(SO4)2                     0 0
  Hydrocerussite                 0 0
  Minium                         0 0
  Burkeite                       0 0

END