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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP022. GEAR ITERATOR: Fitting Experimental Data
with Gear Algorithm Integration of Chemical
Kinetics Equations
by F. J. Wiegert and R. J. McKinney, Central
Research & Development Department, E. I. du
Pont de Nemours & Co., Experimental Station
328, Wilmington, Delaware 19898
Chemical kinetics theory is generally
expressed in differential form, while
experimental observations are integrals.
This package of programs may be used to
integrate differential equations related to a
chemical kinetics model (input as chemical
equations) and to find the optimum rate
constants to fit experimental data within the
scope of the model.
There are four programs in the package:
PRGEAR, GEAR, GIT, and RECTRI. PRGEAR is
used to set up the kinetic model in chemical
terms.GEAR1 does a simple numerical
integration, the output of which is the
concentration of the species versus time.
GIT (the Gear Iterator) compares numerical
integration output with experimental data and
optimizes rate constants within the scope of
the model. RECTRI converts XYZ coordinates
to triangular coordinates.
The executable code provided was compiled
with Microsoft FORTRAN v. 3.31 and will run
on an IBM-PC (or other DOS compatibles)
equipped with at least 360Kb memory (for GIT;
256Kb for others). Though not necessary, the
presence of a numeric coprocessor (8087 or
80287) will reduce computation time 4-5 fold
and is highly recommended. Results may be
plotted on the screen of PC's containing CGA
or EGA graphics cards or on a dot matrix
printer.
1 Adapted from HAVCHM by R. N. Stabler and
J. Chesnick, International Journal of
Chemical Kinetics, X: 461 - 469 (1978).
FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 7058
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