Kinetic modeling of the propyl radical β-scission reaction: An application of composite energy methods

Xiaobo Zheng, Paul Blowers

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

In this work, propyl radical β-scission reaction kinetics and energetics were investigated using quantum chemical Gaussian-3 (G3) and complete basis set (CBS) composite energy methods. Experimental thermodynamic and kinetic data were used to assess the accuracy of these calculations. The CBS model proved to have good agreement with the experimental data, which indicates that it is a good method for studying other hydrocarbon cracking reactions involving large species. Furthermore, a kinetic model with pressure and temperature effects was proposed. For P ≤ P 0, k = (2.59 × 10 11) × P 0.40 × e (-13618.16/T); for P > P 0, k = (2.70 × 10 13) Times; e (-15117.33/T), where k is the reaction rate constant (in units of kPA), T is the pressure (in units of kPa), T is the temperature (in units of Kelvin), and the switching pressure P 0 can be calculated as P 0 = (1.53 × 10 9) × e (-10610.24/T).

Original languageEnglish (US)
Pages (from-to)530-535
Number of pages6
JournalIndustrial and Engineering Chemistry Research
Volume45
Issue number2
DOIs
StatePublished - Jan 18 2006

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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