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522. GEAR ITERATOR: Fitting Experimental Data with Gear
Algorithm Integration of Chemical Kinetics Equations
by R. J. McKinney and F. J. Weigert, 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 VAX version uses the TEMPLATE plotting library. If the user does not have access to TEMPLATE, another library may be substituted (requiring significant changes in code, of course). If the user has no plotting library, output may be in the form of X,Y datapoints which may be plotted with another program. 1 Adapted from HAVCHM by R. N. Stabler and J. Chesnick, International Journal of Chemical Kinetics, X: 461-469 (1978). NOTE: An IBM-PC version of this package is also available as QCMP022. FORTRAN 77 Distributed in VAX COPY format. Lines of code: 7058 |