pcsorptionmetals2.ppi

# plots % sorption vs pH curve for a variety of metals in the presence of Hfo and CO2(g) in 0.1M NaNO3
SPECIATION
  calculationType                      "custom"
  calculationMethod                    1
  xmin                                 -10                 # range of logH
  xmax                                 -3

  loopMin                              -6                  # each curve is for a different total metal concn (= z-loop value)
  loopMax                              -1                  # these loop variables controls the min, max and increment
  loopInt                              1.0
  loopLogVar                           1                   # 1=use the exponentiated (10^loop) value of the loop variable: 0=don't

  resolution                           100                 #
  numericTags                          <pco2> = -3.5       # change this to change the log10(PCO2(g))

PLOT
  plotTitle                            "%sorbed vs pH curves for Pb<br>six Pb<sub>T</sub> concs"
  xtitle                               "pH"
  ytitle                               "%sorbed"
  lines                                Pb
  labels                               -6 -5 -4 -3 -2 -1   # label names in order that curves are generated
  lineColor                            red1                # starting colour .. density -> 1, 3, 5, 7, 9, 1
  lineWidth                            0.4
  labelSize                            2
  legendTextSize                       2                   # size of text in the legend which is placed by default to the right
  legendTitle                          "log c<sub>tot</sub> (mol/L)"
  customXcolumn                        "pH"                #   ... change position of legend with <legend> in extratext file.
  extratext                            extratextmetals2.dat 

CHEMISTRY

include hfo.inc                                            # standard Hfo block (consistent with Dzombak and Morel's HFO)

PHASES                                                     # set up as a single simulation which is repeated for each point
Fix_H+
   H+ = H+
   log_k  0.0

SOLUTION 1
   -units mol/kgw
   pH     3.0
   Pb     <loop>

   Fe     1e-2
   Na     0.1                                              # background electrolyte
   N(5)   0.1 charge

SELECTED_OUTPUT
  -high_precision TRUE
  -reset FALSE

USER_PUNCH
-headings pH Pb
10 if (SYS("Pb")<=0) THEN 20
11 Pb = 100*SURF("Pb","Hfo")/SYS("Pb")
90 punch -la("H+"), Pb

EQUILIBRIUM_PHASES 1
   Fix_H+   <x_axis>   NaOH    10.0
     -force_equality true
   O2(g)  -0.67
   CO2(g) <pco2>
   Fe(OH)3(a)  0  0
END