kd.ppi
|
|
|
# plots the solid/solution partition coefft (Kd) for the sorption of metals by HFO as a function of pH
SPECIATION
jobTitle "Kd's of trace metals in neutralized AMD (A&P, Fig 11.19)"
calculationType custom
calculationMethod 1 # 1 = calculate and plot
resolution 1 # just one iteration of x- and y-axis variables
selectedOutputLines auto # auto = results will be on the last line of the selected output
PLOT
plotTitle "Kd's of trace metals in neutralized AMD"
xtitle pH
ytitle "Distribution coefficient, Kd"
customXcolumn pH # from the out file
lines KdU KdZn KdCd # from the out file - plot these three as lines
extraText "extratextkd.dat" # additional text on/by plot
CHEMISTRY
SELECTED_OUTPUT
reset false
high_precision true
USER_PUNCH
headings pH KdU KdZn KdCd # these columns of data accumulate in the out file
-start
10 IF (STEP_NO = 0) THEN 70 # don't output any data for plotting for initial solution calculations
20 PUNCH -la("H+")
30 KdU = SURF("U","Hfo")/TOT("U") # NB TOT("U") is total dissolved U
40 KdZn = (SURF("Zn","Hfo") + mol("ZnX2"))/TOT("Zn") # solid phase = adsorbed + cation exchanged
50 KdCd = (SURF("Cd","Hfo") + mol("CdX2"))/TOT("Cd")
60 PUNCH KdU,KdZn,KdCd # this outputs the data to selected output and then the out file
70 END
-end
SOLUTION 1 AMD
-temp 10
-units mmol/kgw
pH 2.3 # analysis from some Acid Mine Drainage
Na 23.8
K 0.1
Mg 2.0
Ca 11.6
C 1.7e-4
Cl 13
P 0.08
S(6) 52.8
Al 6.5
Cd 0.01
Fe(3) 10.7
Fe(2) 0.27
U(6) 0.18
Zn 1.5
SURFACE 1
Hfo_w 2e-3 600 0.89
Hfo_s 5e-5
-equil 1
EXCHANGE_SPECIES
H+ + X- = HX
log_k 1.0
-gamma 9.0 0.0
EXCHANGE 1
X 50e-3
-equil 1
REACTION 1
NaOH 1
105e-3 in 100 steps # the number of steps controls the resolution of the plot
INCREMENTAL_REACTIONS
END
|
|