gridwjAs.ppi

SPECIATION
  jobTitle                             "WJ AMD"
  Database                             ..\wj\wateq4fhao.dat 
  fillColorDictionary                  ..\wj\fillcolor.dat
  calculationType                      grid
  calculationMethod                    1
  mainSpecies                          As
  xmin                                 2.0
  xmax                                 10.0
  ymin                                 -80.0
  ymax                                 0.0
  resolution                           100

PLOT
  plotTitle                            "Wheal Jane AMD"
  xtitle                               pH
  yscale                               pe
  lineWidth                            0.1
  minimumAreaForLabeling               .1
  extraText                            ..\wj\extratextwjgrid.dat       # includes labels for the two excluded fields (see pol)
  pol                                  T  "CH4(g) > 1 atm" "O2(g) > 0.21 atm" # exclude these polygons from being plotted
  domain                               F  # removes the rescaled domain boundaries

CHEMISTRY

include 'ht1.inc'

KNOBS
   -conv 1e-12                                             # Default is 1e-12 for high_precision
   -iterations 500                                         # Default is 100. Increase for some complex problems
   -pe_step_size 2                                         # For complex systems, eg with several surfaces decrease to 2. Default is 10
PRINT
   -reset false
   reset true
PHASES
Hydrozincite
   Zn5(OH)6(CO3)2 + 10H+ = 5Zn+2 + 2CO2 + 8H2O
   log_k 45.75 #9.15
   -delta_H  -256.5 kJ  #Preis & Gamsjager 2001

SOLUTION 1  WJ1                                            # complex water chemistry
   temp      21.6
   pH        3.5
   pe        1.69  #100mV from other sample
#  redox     pe
   units     mg/L
   density   1
#  Alkalinity 12.7 as HCO3-  #probably Al
   C    10  as H2CO3 CO2(g) -2
   Cl   179
   F    44
   S(6) 1390  as SO4  #reduction of this produces a lot of OH-  1390
   Ca   191
   Mg   43
   Na   93
   K    12
   Al   25   #25 really
   Si   11.0
   Sr   1.87
   Ba   0.052
   Li   2.7
   Fe   346
   Mn   19.7
   As   2.1
   Zn   125
   -water    1 # kg
END

USE solution 1
EQUILIBRIUM_PHASES 1
   Fix_H+  -<x_axis> NaOH     10
     -force_equality true
   O2(g)   <y_axis>  0.1
   CO2(g)  -3.5   0.01                                     # gives CH4 and can reduce to native As
   Halite  -6.34  10                                       # maintains Na in the system for functioning of Fix_H+

Al(OH)3(a)	0 0
As_native	0 0
Ba3(AsO4)2	0 0
Barite  	0 0
Calcite	        0 0
Dolomite	0 0
Fe(OH)3(a)	0 0
Fluorite	0 0
Halloysite	0 0
Hausmannite	0 0
Hydrozincite	0 0
Jarosite(ss)	0 0
JarositeH	0 0
Jarosite-Na	0 0
Manganite	0 0
Orpiment	0 0
Pyrite	 	0 0
Pyrochroite	0 0
Pyrolusite	0 0
Realgar		0 0
Rhodochrosite	0 0
Siderite	0 0
Sphalerite	0 0
Strontianite	0 0
ZnO(a)		0 0

SURFACE 1
    Hfo_sOH Fe(OH)3(a)      equilibrium_phase 0.005  53300 # standard Hfo of D&M
    Hfo_wOH Fe(OH)3(a)      equilibrium_phase 0.2

    Hao_sOH Al(OH)3(a)      equilibrium_phase 0.005  7800  # glorified guesswork only
    Hao_wOH Al(OH)3(a)      equilibrium_phase 0.2
END