iphreeqc/test_ieee/IEEE

PHASES
Fix_H+; H+ = H+; log_k 0

SELECTED_OUTPUT
  -reset false
USER_PUNCH
  -heading  pH logfO2 pe Ast
10 PUNCH -la("H+"), SI("O2(g)"), -la("e-"), log10(TOT("As"))
-end

  include$ cdmusic_hiemstra.dat         # CD-MUSIC database, resets convergence criterion

  SOLUTION 1                           # initial solution calculation
    Temp      20
##    pH        1.8
    pH        1.8
    units     mol/kgw
    Fe(2)     3.5e-1                   # total concns
    As        1e-2
    S(6)      1e-2                     # sulphide minerals can form but not adsorb
    Na        1e-1
    Cl        8e-1   charge
  END


# simulation 2
  USE solution 1
  EQUILIBRIUM_PHASES 1
    Fix_H+     -8.4 NaOH
      -force_equality true
    O2(g)      -72.0

    CO2(g)  -3.5 10

    As_native                      0 0
    Orpiment                       0 0
    Realgar                        0 0
    As2S3(am)                      0 0
    Pyrite                         0 0
    Arsenolite                     0 0
    Claudetite                     0 0
    Mackinawite                    0 0
    FeS(ppt)                       0 0
    Sulfur                         0 0
    Fe(OH)3(a)                     0 0
    Greigite                       0 0
    Scorodite                      0 0
    Mirabilite                     0 0
    Melanterite                    0 0
    Thenardite                     0 0
    As2O5(cr)                      0 0
    Jarosite-Na                    0 0
    JarositeH                      0 0
    Goethite                       0 0
#   Magnetite                      0 0

  SURFACE 1
    Goe_uniOH1.5  Goethite 0.049886874 8707.79   # 3.5 sites/nm2,  98 m2/g, MWt = 88.855 g/mol
    Goe_triOH0.5  Goethite 0.039041901 8707.79   # 2.7 sites/nm2
     -cd_music
     -cap    0.85  0.75                          # C1  C2  (in F/m2)
     -equil 1
END