Article ID Journal Published Year Pages File Type
521951 Journal of Computational Physics 2008 10 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Computer Science Computer Science Applications
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