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Evaluation of the rate constants in chemical reactions
Author(s) -
Tadi M.,
Yetter Richard A.
Publication year - 1998
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/(sici)1097-4601(1998)30:2<151::aid-kin7>3.0.co;2-r
Subject(s) - reaction rate constant , chemistry , trajectory , mathematics , constant (computer programming) , experimental data , value (mathematics) , initial value problem , chemical reaction , thermodynamics , algorithm , kinetics , mathematical analysis , statistics , computer science , classical mechanics , physics , quantum mechanics , organic chemistry , programming language
This article is concerned with the application of a new method to recover the rate constants in chemical reactions. The method is based on treating the unknown parameters as time dependent. With appropriate experimental data the unknown rate constants are guided from an arbitrary initial condition to their true value at a final time. An explicit equation describing the time evolution of the parameters is obtained by minimizing the error along the trajectory. The method leads to an iterative algorithm which is described in detail. Numerical results with the method indicate that accurate estimates of the rate constants can be obtained directly from experimental data. © 1998 John Wiley & Sons, Inc. Int J Chem Kinet 30: 151–159, 1998.