U-Fhyfig2f.ppi

SPECIATION
  jobTitle                             "Uranium adsorption by ferrihydrite in the presence of carbonate"
  calculationType                      custom
  calculationMethod                    1
  database                             050000c0.tdb   # NEA database from JAEA
  xmin                                 2.0
  xmax                                 10.0
  resolution                           71
  loopmin                              1e-3
  loopmax                              20e-3
  loopint                              19e-3
  numericTags                          <pO2> = "-0.7" \
                                       <pHinit> = 2 \
                                       <mass> = <loop>*102

PLOT
  plotTitle                            "U(VI) adsorption by ferrihydrite with CO<sub>2</sub>(g)<br> \
                                       Hiemstra et al. (2009), Fig. 2f"
  customXcolumn                        pH
  pymin                                -10
  pymax                                -5
  lines                                logU
  labels                               "0.001M Fe" "0.02M Fe"
  xtitle                               pH
  ytitle                               "log U(VI) (M)"
  legendtextsize                       0
  extraText                            extratextfig2f.dat 


CHEMISTRY

include cdmusic_hiemstra.dat 

PRINT
 -reset false

PHASES
Fix_H+
   H+ = H+
   log_k 0.0

UO2(OH)2(s)
   UO2(OH)2 + 2H+ = UO2+2 + 2H2O
   log_k 5.3

SELECTED_OUTPUT
    -high_precision       true
    -reset                false

USER_PUNCH
-headings pH logU %sorbed
10 PUNCH -la("H+"),  log10(TOT("U")), 100*SURF("U","Fhy")/SYS("U")
SOLUTION 1
   temp      25
   pH        <pHinit>
   pe        14
   units     mol/kgw
   water     1 # kg
   U         1e-6
   N         0.1
   Na        0.1 charge

SURFACE 1
  Fhy_unicOHH0.5 3.5  650 <mass>     # sites/nm2  m2/g  g
  Fhy_unieOHH0.5 2.5
  Fhy_triOH0.5   1.2
    -cap   1.15  0.9              # C1  C2  (in F/m2)
    -cd_music
    -sites_units density

EQUILIBRIUM_PHASES
   O2(g)     <pO2>
   CO2(g)    -3.438  # 0.365 mbar
   Fix_H+  -<x_axis>  NaOH
      -force_equality true
   UO2(OH)2(s) 0 0

END