Accurate rate expressions for simulations of gas-phase chemical reactions

Patrick D. O'Connor, Lyle Norman Long, James B. Anderson

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

Several of the commonly used expressions giving reaction rates for model chemical reactions, though accurate for very high activation energies (i.e. Ea ≫ kBT), are inaccurate for more typical reaction conditions. In this paper we provide the complete and accurate rate expressions for model reactions having cross-sections dependent on translational, line-of-centers translational, and internal energies as well as on combinations thereof. Included are rate expressions for models giving Arrhenius-like temperature dependencies. Tests of several of the models and their corresponding cross-section expressions were made using Bird's direct simulation Monte Carlo method. These were successful in reproducing the experimentally determined rates over the full range of temperatures for the representative reactions: HF + H → H2 + F, CO + OH → CO2 + H, H2 + O → OH + H and H2 + Cl → HCl + H.

Original languageEnglish (US)
Pages (from-to)7664-7673
Number of pages10
JournalJournal of Computational Physics
Volume227
Issue number16
DOIs
StatePublished - Aug 10 2008

All Science Journal Classification (ASJC) codes

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

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