UCO3llnl.ppi

SPECIATION
  jobTitle                             "Uranium redox and speciation"
  Database                             "llnl.dat"
  calculationType                      "ht1"
  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                           500
PLOT
  plotTitle                            "Uranium hydrolysis and redox: llnl.dat"
  xtitle                               "pH"
  ytitle                               "log <i>f</i> O<sub>2</sub>(g)"
  minimumAreaForLabeling               1.0
  extraText                            "extratextUCO3.dat"

CHEMISTRY

include 'ht1.inc' 

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+ -<x_axis>  NaOH 10
     -force_equality true
   O2(g)  <y_axis>  0.1
   CO2(g) -3.5      1.0

   Ice                                 0 0
   Uraninite                           0 0
   UO2.25                              0 0
   UO2.25(beta)                        0 0
   UO2.3333(beta)                      0 0
   UO2(am)                             0 0
   Schoepite                           0 0
   UO3:2H2O                            0 0
   UO2(OH)2(beta)                      0 0
   Schoepite-dehy(.9)                  0 0
   UO3:.9H2O(alpha)                    0 0
   Schoepite-dehy(.85)                 0 0
   Schoepite-dehy(1.0)                 0 0
   UO2ClOH:2H2O                        0 0
   Schoepite-dehy(.648)                0 0
   UO2.6667                            0 0
   UO2Cl                               0 0
   Schoepite-dehy(.393)                0 0
   UO3(gamma)                          0 0
   UO3(beta)                           0 0
   UO3(alpha)                          0 0
   UO2Cl2:3H2O                         0 0
   NaUO3                               0 0
   UOCl2                               0 0
   UO2Cl2:H2O                          0 0
   U5O12Cl                             0 0
   UO2Cl2                              0 0
   Na2U2O7                             0 0
   UOCl3                               0 0
   Na2UO4(alpha)                       0 0
   (UO2)2Cl3                           0 0
   UOCl                                0 0
   UCl4                                0 0
   UCl3                                0 0
   U2O2Cl5                             0 0
   Na                                  0 0
   UCl5                                0 0
   Na3UO4                              0 0
   Na2O                                0 0
   UCl6                                0 0
   U                                   0 0
   UH3(beta)                           0 0
END