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

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

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 proceeding › Conference 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 language	English (US)
Title of host publication	Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
Publisher	Combustion Institute
Pages	5-13
Number of pages	9
ISBN (Electronic)	9781622761258
State	Published - 2011
Event	Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 - Storrs, United States Duration: Oct 9 2011 → Oct 12 2011

Publication series

Name	Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011

Other

Other	Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
Country/Territory	United States
City	Storrs
Period	10/9/11 → 10/12/11

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Mechanical Engineering
General Chemical Engineering

Cite this

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title = "Ab initio kinetics for the decomposition of α-Hydroxybutyl radicals of n-Butanol",

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.",

author = "Peng Zhang and Klippenstein, {Stephen J.} and Law, {Chung K.}",

year = "2011",

language = "English (US)",

series = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011",

publisher = "Combustion Institute",

pages = "5--13",

booktitle = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011",

note = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 ; Conference date: 09-10-2011 Through 12-10-2011",

}

Zhang, P, Klippenstein, SJ & Law, CK 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. Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011, Combustion Institute, pp. 5-13, Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011, Storrs, United States, 10/9/11.

Ab initio kinetics for the decomposition of α-Hydroxybutyl radicals of n-Butanol. / Zhang, Peng; Klippenstein, Stephen J.; Law, Chung K.
Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011. Combustion Institute, 2011. p. 5-13 (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - Ab initio kinetics for the decomposition of α-Hydroxybutyl radicals of n-Butanol

AU - Zhang, Peng

AU - Klippenstein, Stephen J.

AU - Law, Chung K.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

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M3 - Conference contribution

AN - SCOPUS:84904245164

T3 - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011

SP - 5

EP - 13

BT - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011

PB - Combustion Institute

T2 - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011

Y2 - 9 October 2011 through 12 October 2011

ER -

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

Abstract

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All Science Journal Classification (ASJC) codes

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