gridwjAs.ppi
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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
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