Fig2.3.ppi

# Fig 2.3, p21
# constant pH isotherm (anion, A3-)

SPECIATION
  calculationType                      custom

  xmin                                 -9
  xmax                                 -1
  resolution                           41

  loopMin                              6
  loopMax                              11
  loopInt                              1

  numericTags                          <x> = <pxmax>-0.3*(<pxmax>-<pxmin>) \
                                       <y> = <pymin>+0.15*(<pymax>-<pymin>) \
                                       <totFe> = 1e-3 \
                                       <mass> = <totFe>*90 \
                                       <pH> = <loop> \
                                       <logh> = -<loop> \
                                       <mu> = 0.1 \
                                       <Hfo_w> = <totFe>*0.2 \
                                       <Hfo_s> = <totFe>*0.005 \
                                       <solutionspecies> = ""

  characterTags                        <cation> = "Na" \
                                       <anion> = "Cl" \
                                       <salt> = "NaCl" \
                                       <base> = "NaOH" \
                                       <ion> = "A-3" \
                                       <el> = "A" \
                                       <elsalt> = "Na3A"

PLOT
  plotTitle                            "A<sup>3-</sup>: Figure 2.3"
  xAxisLength                          144
  xoffset                              50
  pymin                                -5
  customXcolumn                        logfreeactivity
  xtitle                               "log (A<sup>3-</sup>)"
  ytitle                               "log sorbed (mol A/mol HFO)"
  lines                                logsorbed
  labels                               6 7 8 9 10 11                 # labels for the plot
  labelSize                            2
  legendTextSize                       0                             # no legend
  extratext                            extratextFig23.dat 
  ticksize                             9999999                       # large +ve size gives a grid

CHEMISTRY

SOLUTION_MASTER_SPECIES
  A    A-3            0.0  32 32

SOLUTION_SPECIES
  A-3 = A-3
  log_k 0

SURFACE_SPECIES
  Hfo_wOH + A-3 + H+ = Hfo_wA-2 + H2O
    log_k   18      # K1A

  Hfo_wOH + A-3 + 2H+ = Hfo_wHA-1 + H2O
    log_k   24      # K2A


PHASES
  Fixed_H+
    H+ = H+
    log_k 0

  Fixed_el
    <ion> = <ion>
    log_k 0

SOLUTION 1
  -units mol/kgw
  pe   10
  pH   <pH>
  <cation>   <mu>
  <anion>    <mu> #charge

SELECTED_OUTPUT
  -reset FALSE
  -pH TRUE

USER_PUNCH
  -headings pH logsorbed logfreeactivity
  10 logsorbed = log10(SURF("<el>")/<totFe>)
  20 PUNCH -la("H+"), logsorbed, la("<ion>")

SURFACE 1
  Hfo_w   <Hfo_w> 600. <mass>
  Hfo_s   <Hfo_s>

EQUILIBRIUM_PHASES
  Fixed_H+ <logh> <base> 1
  -force_equality TRUE
  Fixed_el  <x_axis> <elsalt> 10
  -force_equality TRUE

END