wjC.ppi
|
|
|
SPECIATION
jobTitle "WJ AMD"
Database "wateq4fhao.dat" # includes Hao surface definitions
calculationType ht1
calculationMethod 1
mainSpecies C
xmin 2.0
xmax 10.0
ymin -80.0 # use PO2(g) to control redox
ymax 0.0
resolution 250
PLOT
plotTitle "Wheal Jane AMD"
xtitle pH
yscale pe # use pe scale
pymin -10 # minimum pe on plot
lineWidth 0.1
minimumAreaForLabeling 1 # don't label small fields (diagram v complex)
extraText "extratextwj.dat"
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
PHASES
Hydrozincite # a possibility
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
temp 21.6
pH 3.5
pe 1.69 # 100 mV 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 # gets CH4 and native As
Halite -6.34 10
Al(OH)3(a) 0 0 # possible minerals
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 # two surfaces
Hfo_sOH Fe(OH)3(a) equilibrium_phase 0.005 53300
Hfo_wOH Fe(OH)3(a) equilibrium_phase 0.2
Hao_sOH Al(OH)3(a) equilibrium_phase 0.005 7800 # mainly guesswork but would be wrong to ignore completely
Hao_wOH Al(OH)3(a) equilibrium_phase 0.2
END
|
|