1eTS1.ppi

SPECIATION

  calculationType                      custom

  xmin                                 3
  xmax                                 9
  resolution                           61

  numericTags                          <x> = <pxmax>-0.3*(<pxmax>-<pxmin>) \
                                       <y> = <pymax>-0.15*(<pymax>-<pymin>) \
                                       <totFe> = 1e-3 \
                                       <totel> = 4e-7 \
                                       <mass> = <totFe>*89 \
                                       <pH0> = 3 \
                                       <O2> = -60 \
                                       <mu> = 0.1 \
                                       <logh> = -<x_axis> \
                                       <Hfo_w> = <totFe>*0.2 \
                                       <Hfo_s> = <totFe>*0.005

  characterTags                        <cation> = "Na" \
                                       <anion> = "N(5)" \
                                       <salt> = "NaNO<sub>3</sub>" \
                                       <base> = "NaOH" \
                                       <el> = "[S]" \
                                       <solutionspecies> = ""
PLOT
  plotTitle                            "S<sub>2</sub>O<sub>3</sub>: 1ETS1"
  xAxisLength                          140
  customXcolumn                        pH
  xtitle                               "pH"
  ytitle                               "% sorbed"
  pymax                                100
  lines                                %sorbed
  resolution                           41
  labelSize                            0
  legendTextSize                       0
  extratext                            ..\extratextel.dat 


CHEMISTRY

SOLUTION_MASTER_SPECIES
[S]      [S]2O3-2		0.0	[S]	32.06

SOLUTION_SPECIES
   [S]2O3-2 = [S]2O3-2
        log_k 0.0

   [S]2O3-2 + H+  = H[S]2O3-
        log_k  -1.6

   [S]2O3-2 + 2H+  = H2[S]2O3
        log_k  -2.2


SURFACE_SPECIES
#  Thiosulphate
        Hfo_wOH + [S]2O3-2 = Hfo_wOH[S]2O3-2
        log_k   0.49

        Hfo_sOH + [S]2O3-2 = Hfo_sOH[S]2O3-2
        log_k   0.49

include '..\pcsorption.inc'