Ab initio kinetics for the decomposition of α-Hydroxybutyl radicals of n-Butanol

Peng Zhang, Stephen J. Klippenstein, Chung K. Law

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The decomposition kinetics of α-hydroxybutyl radicals of n-butanol was theoretically studied by using ab initio transition state theory based master equation analysis. Stationary points on the C4H9O potential energy surface were calculated at either the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level or the RQCISD(T)/CBS//CASPT2/aug-cc-pVDZ level. Rate coefficients were calculated over broad ranges of temperature (300-2500K) and pressure (1.3×10-3-102atm) with the transition state theory-based multiwell master equation approach. The "well merging" phenomenon was observed and analyzed for its influence on the pressure-dependent rate coefficients. Comparison between the theoretical results with available experimental data shows excellent agreement.

Original languageEnglish (US)
Title of host publicationFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
PublisherCombustion Institute
Pages5-13
Number of pages9
ISBN (Electronic)9781622761258
StatePublished - Jan 1 2011
EventFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 - Storrs, United States
Duration: Oct 9 2011Oct 12 2011

Publication series

NameFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011

Other

OtherFall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
CountryUnited States
CityStorrs
Period10/9/1110/12/11

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Mechanical Engineering
  • Chemical Engineering(all)

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  • Cite this

    Zhang, P., Klippenstein, S. J., & Law, C. K. (2011). Ab initio kinetics for the decomposition of α-Hydroxybutyl radicals of n-Butanol. In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 (pp. 5-13). (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011). Combustion Institute.