Determination of rate constants for butene isomerization by a temporal inversion method

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Abstract

The determination of rate constants for chemical reaction systems is of considerable practical importance. This paper introduces a temporal inversion method for parameter identification of dynamical systems, and butene isomerization is used to illustrate the method. The rate constants are artificially treated as temporal functions and an explicit equation describing the time evolution of the rate constants is obtained by minimizing the error along the reaction course. With appropriate experimental data the unknown rate constants are guided from arbitrary initial values to their best values for the available experiments at the final time. The method leads to an iterative algorithm. Numerical results show that accurate estimates of all the rate constants can be obtained.

Original languageEnglish (US)
Pages (from-to)2845-2852
Number of pages8
JournalJournal of Chemical Physics
Volume107
Issue number8
DOIs
StatePublished - Aug 22 1997

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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