U-Fhyfig1a.ppi

SPECIATION
  jobTitle                             "Uranium adsorption by ferrihydrite in the presence of carbonate"
  calculationType                      custom
  calculationMethod                    1
  database                             050000c0.tdb   # NEA database from JAEA
  xmin                                 3.0
  xmax                                 10.0
  resolution                           71
  loopfile                             loopUFhy1a.dat 
  numericTags                          <pO2> = "-0.7" \
                                       <pHinit> = 3

PLOT
  plotTitle                            "U(VI) adsorption by ferrihydrite with carbonate<br> \
                                       Hiemstra et al. (2009), Fig. 1a"
  customXcolumn                        pH
#  pxmin                                2
#  pxmax                                12
#  pymin                                -10
#  pymax                                -3
  lines                                logU
  xtitle                               pH
  ytitle                               "log U(VI) (M)"
  extraText                            extratextfig1a.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 logUppb molCO2(g) Ct mu water
10 PUNCH -la("H+"), TOT("U"), log10(TOT("U")), log10(TOT("U")*238.029*1e6), GAS("CO2(g)"), TOT("C"), mu, TOT("water")

SOLUTION 1
   temp      25
   pH        <pHinit>
   pe        14
   units     mol/kgw
   water     0.1 # kg
   U         1e-5
   N         0.1
   Na        0.1 charge
   C         <CO3t>

SURFACE 1
  Fhy_unicOHH0.5 3.5  650 0.1     # 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>
   Fix_H+  -<x_axis>  NaOH
      -force_equality true
   UO2(OH)2(s) 0 0

 GAS_PHASE
   -fixed_volume
   CO2(g) 0.0
     -volume 0.025                # closed system with 0.025L gas

END