UCO3jaea.ppi

SPECIATION
  jobTitle                             "Uranium redox and speciation"
  calculationType                      "ht1"
  calculationMethod                    1
  database                             011213c2.tdb # PHRREQC-format database: must download this from http://migrationdb.jaea.go.jp/english.html
  mainSpecies                          "U"
  xmin                                 2.0
  xmax                                 10.0
  ymin                                 -80.0
  ymax                                 0.0
  loopmin                              -6
  loopmax                              -6
  loopint                              0
  looplogvar                           1
  resolution                           250
PLOT
  plotTitle                            "Uranium hydrolysis and redox (JAEA)"
  xtitle                               "pH"
  ytitle                               "log f O2(g)"
  extraText                            extratextUCO3.dat

CHEMISTRY
include  "ht1.inc"
KNOBS
   -conv 1e-8                          # Default is 1e-12 for high_precision but noisy boundaries - jump across
   -iterations 100                     # 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     
   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

  UO2(CR)                                  0 0
  UO2.25(C                                 0 0
  UO2.25(B                                 0 0
  UO2.3333                                 0 0
  UO2(AM)                                  0 0
  UO2.6667                                 0 0
  UO2CL(CR                                 0 0
  UOCL2(CR                                 0 0
  UO3.2H2O                                 0 0
  UO2(OH)2                                 0 0
  UO3.0.9H                                 0 0
  UO2CLOH.                                 0 0
  NAUO3(CR                                 0 0
  UCL5(G)                                  0 0
  UO3(GAMM                                 0 0
  UO3(BETA                                 0 0
  UO3(ALPH                                 0 0
  UO2CL2.3                                 0 0
  U5O12CL(                                 0 0
  UO2CL2.H                                 0 0
  UOCL(CR)                                 0 0
  UO2CL2(C                                 0 0
  UO2CO3(C                                 0 0
  UOCL3(CR                                 0 0
  UCL3(CR)                                 0 0
  UCL4(CR)                                 0 0
  NA2UO4(A                                 0 0
  NA2U2O7(                                 0 0
  (UO2)2CL                                 0 0
  U2O2CL5(                                 0 0
  UCL4(G)                                  0 0
  UCL5(CR)                                 0 0
  NA3UO4(C                                 0 0
  UO2CL2(G                                 0 0
  UCL3(G)                                  0 0
  UO3(G)                                   0 0
  NA4UO2(C                                 0 0
  UCL6(CR)                                 0 0
  UC(CR)                                   0 0
  UH3(BETA                                 0 0
  UCL6(G)                                  0 0
  UO2(G)                                   0 0
  UC1.94(A                                 0 0
  U(CR)                                    0 0
  U2CL8(G)                                 0 0
  UCL2(G)                                  0 0
  U2CL10(G                                 0 0
  UO(G)                                    0 0
  UCL(G)                                   0 0
  U2C3(CR)                                 0 0
  U(G)                                     0 0

END