gridUCO3wq.ppi

SPECIATION
  jobTitle                             "Uranium redox and speciation"
  Database                             "wateq4f.dat" 
  calculationType                      "grid"
  calculationMethod                    1
  mainSpecies                          "U"
  xmin                                 2.0
  xmax                                 10.0
  ymin                                 -80.0
  ymax                                 0.0
  loopmin                              -6
  loopmax                              -6
  loopint                              0
  looplogvar                           1
  resolution                           81

PLOT
  plotTitle                            "Uranium hydrolysis and redox: wateq4f.dat"
  xtitle                               "pH"
  ytitle                               "log f O2(g)"
  extraText                            ..\UCO3extratextUCO3.dat

CHEMISTRY

  include  "ht1.inc"

KNOBS
   -conv 1e-8                          # 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 2                     # For complex systems, eg with several surfaces decrease to 2. Default is 10
SOLUTION 1
   temp  25
   pH    1.8
   units mol/kgw
   U     1e-6
   Na    1e-1
   Cl    1e-1
END

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

   Uraninite(c)                        0 0
   UO2(a)                              0 0
   U4O9(c)                             0 0
   Schoepite                           0 0
   B-UO2(OH)2                          0 0
   UO3(gamma)                          0 0
   Nahcolite                           0 0
   Gummite                             0 0
   Rutherfordine                       0 0
   Natron                              0 0
   Thermonatrite                       0 0
   U3O8(c)                             0 0
   Trona                               0 0
   Na4UO2(CO3)3                        0 0
END