As3-shvrfig4.ppi

SPECIATION
  calculationType                      custom
  calculationMethod                    1
  xmin                                 3.0
  xmax                                 12.0
  resolution                           100
  loopFile                             "loopfig4.dat"
  numericTags                          <mass>       = <loop1> \
                                       <AsT>        = <loop2>
PLOT
  plotTitle                            "CD-MUSIC: As(III) remaining in solution<br>(after Stachowicz et al., 2006, Fig. 4)"
  xtitle                               pH
  ytitle                               "As(III) in solution, log (mol/L)"
  pxmin                                3
  pxmajor                              3
  pymin                                -7
  pymax                                -3
  customxcolumn                        pH
  lines                                As3
  changeColor                          T
  labelsize                            1.5
  extratext                            "extratextfig4.dat"

CHEMISTRY

include 'cdmusic_hiemstra.dat' 

SELECTED_OUTPUT
  -reset false

SOLUTION 1
  Temp      25
  pH        2.9
  units     mol/kgw
  As(3)     <AsT> mmol/kgw                                 # total As
  Na        1e-1                                           # background electrolyte
  [N5]      1e-1                                           # N(5) is not thermodynamically stable with As(3)

USER_PUNCH
-headings pH As3
10 PUNCH -la("H+"), log10(tot("As"))

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