UPF.ppi

SPECIATION
  jobTitle                            "Uranium complexation"
  database                             NAPSI_290502(260802).DAT 
  calculationType                      ht1
  calculationMethod                    1
  mainSpecies                          U P F Fe C                              # calculate diagrams for these 5 elements
  xmin                                 2.0                                     # minimum pH etc used to generate the plot
  xmax                                 10.0
  ymin                                 -80.0
  ymax                                 0.0
  loopMin                              -6.0
  loopMax                              -6.0
  loopInt                              1
  loopLogVar                           1
  resolution                           200

PLOT
  plotTitle                            "U complexation in the presence of F and P<br>(loops on the main species)"
  xtitle                               pH
  ytitle                               "log <i>f</i> O<sub>2</sub>(g)"
  xoffset                              20.0
  yoffset                              150.0
  labelSize                            1.7
  extraText                            "extratextUPF.dat"
  multiPagefile                        f                                       # make one ps file per element not one file overall

CHEMISTRY

include 'U-Hfo.dat'                                                            # revised database for U surface species - also other surface species
include 'ht1.inc'                                                              # standard code to generate predominance diagrams

SOLUTION 1
   temp  25
   pH    1.3
   units mol/kgw
   U     <loop>
   Na    1e-1
   Cl    1e-1
   F     1e-2
   S(6)  1e-2
   P     1e-4
   Fe    1e-2

EQUILIBRIUM_PHASES 1
  Fe(OH)3(am)       0  0
END


# second simulation - loops on the final simulation

#PRINT; reset true
USE solution 1
USE surface 1
EQUILIBRIUM_PHASES 1
  Fix_H+ -<x_axis>  NaOH 10
    -force_equality true
  O2(g)  <y_axis>  0.1
  CO2(g) -3.5      1

# PSI database
  Pyrite                                   0 0
  Troilite                                 0 0
  UF4:2.5H2O(cr)                           0 0
  Graphite                                 0 0
  S(rhomb)                                 0 0
 #Goethite                                 0 0
  UO2(s)                                   0 0
 #Fe(OH)3(mic)                             0 0
  Fe(cr)                                   0 0
  Fe(OH)3(am)                              0 0
  Siderite                                 0 0
  FeCO3(pr)                                0 0
  Chernikovite                             0 0
 #Hematite                                 0 0
  Schoepite                                0 0
 #Magnetite                                0 0
  Melanterite                              0 0
  Rutherfordine                            0 0
  U(OH)2SO4(cr)                            0 0
  (UO2)3(PO4)2:4H2O(cr)                    0 0
END