U-Fhyfig1c.ppi

SPECIATION
  jobTitle                             "U(VI) adsorption by ferrihydrite with carbonate"
  calculationType                      custom
  calculationMethod                    1
  database                             050000c0.tdb   # NEA database from JAEA
  xmin                                 -10
  xmax                                 -2
  resolution                           81
  loopfile                             loopUFhy1c.dat 
  numericTags                          <pO2> = "-0.7" \
                                       <Ut> = 10^<x_axis> \
                                       <mass> = 1 # g

PLOT
  plotTitle                            "U(VI) adsorption by ferrihydrite in the presence of carbonate<br> \
                                       Hiemstra et al. (2009), Fig. 1c"
  customXcolumn                        logU
  pxmin                                -10
  lines                                logUsorb
  xtitle                               "log U(VI)<sub>diss</sub> (mol/L)"
  ytitle                               "U(VI) adsorbed (mol/kg)"
  labelSize                            0
  extraText                            extratextfig1c.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 U logU logUsorb
10 PUNCH -la("H+"), TOT("U"), log10(TOT("U")), log10(SURF("U","Fhy")/(<mass>*1e-3))

SOLUTION 1
   temp      25
   pH        7
   units     mol/kgw
   U         <Ut>
   N         <NaNO3>
   Na        <NaNO3>
   C         <CO3t>

SURFACE 1
  Fhy_unicOHH0.5 2.5  650 <mass>  # sites/nm2  m2/g  g
  Fhy_unieOHH0.5 3.5
  Fhy_triOH0.5   1.2
    -cap    1.0  0.9              # C1  C2  (in F/m2)
    -cd_music
    -sites_units density

EQUILIBRIUM_PHASES
   O2(g)       <pO2>
   Fix_H+  -7  NaOH
      -force_equality true
   UO2(OH)2(s) 0 0
END