Application of compound models for estimating rate constants of hydrocarbon thermal cracking reactions: The neopentyl radical β-scission reaction

Xiaobo Zheng, Paul Blowers, Nianliu Zhang

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

In this work, neopentyl radical β-scission reaction kinetics and energetics are investigated using quantum chemical G3 and Complete Basis Set (CBS) compound models. Experimental thermodynamic and kinetic data are employed to assess the accuracy of these calculations. The CBS model proves to have good agreement with the experimental data, indicating it is a good method for studying other hydrocarbon cracking reactions involving large species. A kinetic model of the reaction with pressure and temperature effects is proposed. For P ≤ P0, k [s-1] = 1.44 × 1012 × P0.29 × exp(-13890.20/T); for P > P0, k[s -1] = 1.04 × 1014 × exp(-16075.80/T), where P is in the units of kPa, T in the units of Kelvin, and P0 = 2.54 × 106 × exp(-7536.55/T). These equations can be easily applied to different reaction conditions without performing additional costly calculations.

Original languageEnglish (US)
Pages (from-to)615-621
Number of pages7
JournalMolecular Simulation
Volume31
Issue number9
DOIs
StatePublished - Aug 10 2005

Keywords

  • CBS method
  • Hydrocarbon cracking
  • Neopentyl radical
  • Rate constant

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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