Propyne Pyrolysis in a Flow Reactor: An Experimental, RRKM, and Detailed Kinetic Modeling Study

Scott G. Davis; Chung K. Law; Hai Wang

doi:10.1021/jp982762a

Propyne Pyrolysis in a Flow Reactor: An Experimental, RRKM, and Detailed Kinetic Modeling Study

Scott G. Davis, Chung K. Law, Hai Wang

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112 Scopus citations

Abstract

The pressure-dependent rate coefficients for several reactions relevant to propyne pyrolysis were determined with ab initio quantum mechanical calculations and Rice - Ramsperger - Kassel - Marcus (RRKM) analyses. These reactions include the mutual isomerization of propyne and allene, the chemically activated reactions of propyne and allene with the H atom and of acetylene with methyl on the C₃H₅ potential energy surface. Propyne pyrolysis was experimentally studied in a flow reactor at 1210 K and 1 atm. A detailed reaction mechanism, employing the current RRKM rate coefficients, is shown to accurately predict the experimental acetylene and methane profiles determined in the flow reactor and literature shock-tube data of propyne and allene pyrolysis up to 1500 K.

Original language	English (US)
Pages (from-to)	5889-5899
Number of pages	11
Journal	Journal of Physical Chemistry A
Volume	103
Issue number	30
DOIs	https://doi.org/10.1021/jp982762a
State	Published - Jul 29 1999
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1021/jp982762a

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title = "Propyne Pyrolysis in a Flow Reactor: An Experimental, RRKM, and Detailed Kinetic Modeling Study",

abstract = "The pressure-dependent rate coefficients for several reactions relevant to propyne pyrolysis were determined with ab initio quantum mechanical calculations and Rice - Ramsperger - Kassel - Marcus (RRKM) analyses. These reactions include the mutual isomerization of propyne and allene, the chemically activated reactions of propyne and allene with the H atom and of acetylene with methyl on the C3H5 potential energy surface. Propyne pyrolysis was experimentally studied in a flow reactor at 1210 K and 1 atm. A detailed reaction mechanism, employing the current RRKM rate coefficients, is shown to accurately predict the experimental acetylene and methane profiles determined in the flow reactor and literature shock-tube data of propyne and allene pyrolysis up to 1500 K.",

author = "Davis, {Scott G.} and Law, {Chung K.} and Hai Wang",

year = "1999",

month = jul,

day = "29",

doi = "10.1021/jp982762a",

language = "English (US)",

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journal = "Journal of Physical Chemistry A",

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TY - JOUR

T1 - Propyne Pyrolysis in a Flow Reactor

T2 - An Experimental, RRKM, and Detailed Kinetic Modeling Study

AU - Davis, Scott G.

AU - Law, Chung K.

AU - Wang, Hai

PY - 1999/7/29

Y1 - 1999/7/29

N2 - The pressure-dependent rate coefficients for several reactions relevant to propyne pyrolysis were determined with ab initio quantum mechanical calculations and Rice - Ramsperger - Kassel - Marcus (RRKM) analyses. These reactions include the mutual isomerization of propyne and allene, the chemically activated reactions of propyne and allene with the H atom and of acetylene with methyl on the C3H5 potential energy surface. Propyne pyrolysis was experimentally studied in a flow reactor at 1210 K and 1 atm. A detailed reaction mechanism, employing the current RRKM rate coefficients, is shown to accurately predict the experimental acetylene and methane profiles determined in the flow reactor and literature shock-tube data of propyne and allene pyrolysis up to 1500 K.

AB - The pressure-dependent rate coefficients for several reactions relevant to propyne pyrolysis were determined with ab initio quantum mechanical calculations and Rice - Ramsperger - Kassel - Marcus (RRKM) analyses. These reactions include the mutual isomerization of propyne and allene, the chemically activated reactions of propyne and allene with the H atom and of acetylene with methyl on the C3H5 potential energy surface. Propyne pyrolysis was experimentally studied in a flow reactor at 1210 K and 1 atm. A detailed reaction mechanism, employing the current RRKM rate coefficients, is shown to accurately predict the experimental acetylene and methane profiles determined in the flow reactor and literature shock-tube data of propyne and allene pyrolysis up to 1500 K.

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

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ER -

Propyne Pyrolysis in a Flow Reactor: An Experimental, RRKM, and Detailed Kinetic Modeling Study

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