As5-shvrfig6.ppi

SPECIATION
  calculationType                      custom
  calculationMethod                    1
  xmin                                 3.0
  xmax                                 12.0
  resolution                           100
  loopfile                             "loopfig6.dat"                # defines <loop1> and <loop2> tags for mass and AsT
  numericTags                          <mass> = <loop1> \
                                       <AsT> = <loop2>
PLOT
  plotTitle                            "CD-MUSIC: As(V) remaining in solution (3 species)<br>(after Stachowicz et al., 2006, Fig. 6)"
  xtitle                               pH
  ytitle                               "As(V) in solution, log (mol/L)"
  pxmin                                3                             # plot limits
  pxmax                                12
  pymin                                -7
  pymax                                -3
  customxcolumn                        pH                            # column name from selected output file: see below
  lines                                As5                           # ibid
  changeColor                          T
  legendTextSize                       0                             # removes legend (key) from plot
  extratext                            "extratextfig6.dat"           # additional text for plot

CHEMISTRY

SELECTED_OUTPUT
  -reset false

SOLUTION 1
   Temp      25
   pH        3
   units     mol/kgw
   As(5)     <AsT> mmol/kgw
   Na        1e-1
   N(5)      1e-1

# the results here differ slightly from the published ones due to small differences in the databases used
# note particularly the sensitivity of the 3 g/L curve at low pH

include 'cdmusic_hiemstra.dat' 

USER_PUNCH
-headings pH As5                                                     # column names used above
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
    Fix_H+  -<x_axis> NaOH
      -force_equality true
    O2(g)  -0.67                 # As(5) please
END