As3-P-Cafig8left.ppi

# Stachowicz et al. (2008), Fig 8 (left)  As(III)-P-Ca interactions
# Journal of Colloid and Interface Science 320 (2008) 400414.

SPECIATION
  calculationType                      custom
  calculationMethod                    1
  xmin                                 3.0
  xmax                                 12.0
  resolution                           91
  numericTags                          <mass> = 5

  loopfile                             loopfileAs3-P-Cafig8.dat 

PLOT
  plotTitle                            "CD-MUSIC: As(III)-P-Ca interactions<br>(after Stachowicz et al., 2008, Fig. 8 (left))"
  xtitle                               pH
  ytitle                               "As in solution, log (mol/L)"

  xaxislength                          110
  pymin                                -7
  pymax                                -3
  customxcolumn                        pH
  lines                                As
  changeColor                          T

  labelsize                            1.8
  extratext                            extratextAs3-P-Caleft.dat 

CHEMISTRY

SELECTED_OUTPUT
  -reset false                                             # don't output the default columns

SOLUTION 1
  Temp      25
  pH        3
  units     mol/kgw
  As        <AsT> mmol/kgw                                 # total As from the loopfile
  P         <PT> mmol/kgw                                  # total P
  Ca        <CaT> mmol/kgw                                 # total Ca
  Na        1e-1                                           # background electrolyte
  [N5]      1e-1                                           # [N5] is not N(5) to avoid redox control

#include 'ecosat.dat'                                       # aqueous species database
include 'cdmusic_hiemstra.dat'                             # adsorbed species database

USER_PUNCH
-headings pH As                                            # these column names are used in customxcolumn and lines above
10 PUNCH -la("H+"), log10(tot("As"))                       # this is what we want for plotting

PHASES ; Fix_H+; H+ = H+ ; log_k 0

SURFACE 1
  Goe_uniOHH0.5 3.45 98 <mass>   # sites/nm2  m2/g  g
    -cap    0.85  0.75           # C1  C2  (in F/m2)
  Goe_triOH0.5  2.7
    -cd_music
    -sites_units density

EQUILIBRIUM_PHASES 1
  Fix_H+  -<x_axis> NaOH
    -force_equality true
  O2(g)   -70                    # ensure all As(3)
END