P.ppi
|
|
|
SPECIATION
jobTitle "Fe-Al-Ca-P"
calculationType ht1
calculationMethod 1
mainSpecies "P"
xmin 2.0 # x-axis calculation range
xmax 10.0
ymin -80.0 # y-axis calculation range
ymax 0.0
resolution 500 # tracks on a 500 x 500 grid
PLOT
plotTitle "P-Fe-Al-Ca<br>(including mineral and adsorbed species)"
xtitle pH
ytitle "log <i>f </i>O<sub>2</sub>(g)"
extraText "extratextP.dat"
CHEMISTRY
include 'ht1.inc'
# first simulation - initial solution calculation
SOLUTION 1
Temp 20
pH 1.8
units mol/kgw
density 1
P 1e-3
Ca 1e-1
Fe 1e-1
Al 1e-1
Na 1e-1
Cl 1e-1 charge
END
# second simulation - reaction and equilibration
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH # fix the pH
-force_equality true
O2(g) <y_axis>
CO2(g) -3.5 # atmospheric PCO2(g)
Hydroxyapatite 0 0 # choose the minerals you want (from the database)
# Magnetite 0 0
Hematite 0 0
Vivianite 0 0
# Fe3(OH)8 0 0
# Goethite 0 0
# Fe(OH)2.7Cl.3 0 0
# Diaspore 0 0
# Gibbsite 0 0
# Maghemite 0 0
# Boehmite 0 0
Al(OH)3(a) 0 0
Fe(OH)3(a) 0 0 # assumed the metastable Fe-oxide mineral
Portlandite 0 0
Strengite 0 0
Calcite 0 0
Siderite 0 0
SURFACE
Hfo_sOH Fe(OH)3(a) equilibrium_phase 0.005 53300 # phosphate adsorbed by Hfo
Hfo_wOH Fe(OH)3(a) equilibrium_phase 0.2
END
|
|