Evaluation of the rate constants in chemical reactions

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Pages (from-to)151-159
Number of pages9
JournalInternational Journal of Chemical Kinetics
Volume30
Issue number2
DOIs
StatePublished - Jan 1 1998

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Chemical reactions
Rate constants
chemical reactions
evaluation
Trajectories
trajectories
estimates

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

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Evaluation of the rate constants in chemical reactions. / Tadi, M.; Yetter, Richard A.

In: International Journal of Chemical Kinetics, Vol. 30, No. 2, 01.01.1998, p. 151-159.

Research output: Contribution to journalArticle

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AB - 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.

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