A reducing method of a detailed reaction mechanism based on the QSSA method

Masakazu Shoji, Yoshio Morozumi, Hideyuki Aoki, Takatoshi Miura

Research output: Contribution to journalArticlepeer-review

Abstract

A reducing method for a detailed reaction mechanism is presented. In the reducing procedure, a reduced mechanism is systematically constructed in three steps by using the parameters obtained in the computation of reaction kinetics. The reducing method is applied to the reduction of the detailed mechanism for NO formation from the oxidation of pyridine. The calculated results with the reduced mechanism obtained by the present method are in good agreement with those obtained by the detailed mechanism. The computational time is significantly shorter than that with the detailed mechanism, although the computational time for the reaction kinetics with the reduced mechanism by the present method is larger than that using the conventional method. Furthermore, the computational time required for the construction of the reduced mechanism by the present method is about one tenth of that required by the conventional method. Therefore, the present reducing method is a powerful tool for the construction of the reduced mechanism.

Original languageEnglish
Pages (from-to)1182-1190
Number of pages9
JournalJOURNAL of CHEMICAL ENGINEERING of JAPAN
Volume39
Issue number11
DOIs
Publication statusPublished - 2006 Nov 20

Keywords

  • NO formation
  • QSSA
  • Reaction kinetics
  • Reduced mechanism

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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