Modelling the BZ Reaction with the Oregonator and LSODE
The use of the following files requires knowledge of the Oregonator model,
which was developed by Richard J. Field and
Richard M. Noyes. A review including a description of
the Oregonator and references to the original work is found in: P. Ruoff, M.
Varga, and E. Körös: How Bromate Oscillators are Controlled. Acc.
Chem. Res. 1988, 21, 326.
There are 6 files which can be downloaded:
1. FKN.f: This is the FORTRAN source
file solving the rate equations of the Oregonator by the FORTRAN
subroutine LSODE. This file needs to be compiled with a suitable
FORTRAN compiler. The result of the compilation is an executable
program that uses the input file FKN.INP. Download FKN.f as a
TEXT-file.
2. FKN.INP: This is the input file
which specifies a variety of parameters, as integration step length,
total simulation time, rate constant values, as well as start
values in X, Y, and Z. Download FKN.INP as a TEXT-file and keep
this name.
The following gives a listing of FKN.INP and a description of
the input variables:
0.001 (initial time value; if set to 0.000, LSODE was found
to crash sometimes),0.1 (step length),1000.0 (final simulation
time)
1.3 (rate constant k1)
2.D+6 (rate constant k2)
34.0 (rate constant k3)
3.D+3 (rate constant k4)
0.02 (rate constant k5)
1.0 (f-factor),0.1 (A),0.1 (B)
9.911D-06 (start value in X (HBrO2)), 3.732D-09
(start value in Y(bromide-ions)), 5.968D-05 (start value
in Z(oxidized form of the catalyst, for example Ce(IV)-ion)).
3. FKN.OUT is the numerical output
file created by the program. It is simply the listing of time,
together with the X, Y, and Z values in four columns. The best
way to visualize the data is to use a plotting program, like KaleidaGraph™ or gnuplot.
4, 5, 6. The files "logX_vs_time.jpg",
"logY_vs_time.jpg", "logZ_vs_time.jpg" are graphic
plot files in JPEG format. These files show the logarithms of
X, Y, or Z values as a function of time. Note that the log Y and
log Z data are related to experimental recordings of an bromide-ion-selective
electrode sensing bromide-ion, and a Pt-electrode sensing the
oxidized form of the catalyst, respectively.
If you have questions or comments send an email to: peter.ruoff@uis.no
