Pu.ppi

SPECIATION
  jobTitle                             "Plutonium redox and speciation"
  Database                             llnl.dat 
  epsi                                 T
  calculationType                      ht1
  calculationMethod                    1
  mainSpecies                          "Pu"
  xmin                                 2.0
  xmax                                 10.0
  ymin                                 -80.0
  ymax                                 0.0
  resolution                           100

PLOT
  plotTitle                            "Plutonium hydrolysis and redox<br>(using llnl.dat database)"
  xtitle                               pH
  ytitle                               "log <i>f</i> O<sub>2</sub>(g)"
  labelSize                            2.0
  simplify                             10
  extraText                            "extratextPu.dat"

CHEMISTRY

include 'ht1.inc' 

KNOBS
#   -conv 1e-12                                             # Default is 1e-12 for high_precision but noisy boundaries - jump across
#   -iterations 500                                         # Default is 100. Increase for some complex problems
#   -pe_step_size 10                                        # For complex systems, eg with several surfaces decrease to 2. Default is 10

SOLUTION 1
   temp  25
   pH    1.8
   units mol/kgw
   Pu    1e-12
   Na    1e-1
   Cl    1e-1
   S     1e-3
   F     1e-3
END

USE solution 1
EQUILIBRIUM_PHASES 1
   Fix_H+ -<x_axis>  NaOH 10
     -force_equality true
   O2(g)  <y_axis>  0.1
   CO2(g) -3.5      1.0

  PuO2                           0 0
  Pu(OH)4                        0 0
  Nahcolite                      0 0
  Natron                         0 0
  Na2CO3:7H2O                    0 0
  Thermonatrite                  0 0
  Pu(OH)3                        0 0
  PuO2OH(am)                     0 0
  Na2CO3                         0 0
  PuO2(OH)2                      0 0
  C                              0 0
  Pu2O3                          0 0
  Na                             0 0
  Na2O                           0 0
  Pu                             0 0
END