A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols

Kenji Yasunaga; Takahiro Mikajiri; Subram Sarathy; Tohru Koike; Fiona Gillespie; Tibor Nagy; John M. Simmie; Henry J. Curran

doi:10.1016/j.combustflame.2012.02.008

A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols

Kenji Yasunaga, Takahiro Mikajiri, Subram Sarathy, Tohru Koike, Fiona Gillespie, Tibor Nagy, John M. Simmie, Henry J. Curran^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

94 Scopus citations

Abstract

The pyrolysis and oxidation of all four butanols (. n-, . sec-, . iso- and . tert-) have been studied at pressures from 1 to 4. atm and temperatures of 1000-1800. K behind reflected shock waves. Gas chromatographic sampling at different reaction times varying from 1.5 to 3.1. ms was used to measure reactant, intermediate and product species profiles in a single-pulse shock tube. In addition, ignition delays were determined at an average reflected shock pressure of 3.5. atm at temperatures from 1250 to 1800. K. A detailed chemical kinetic model consisting of 1892 reactions involving 284 species was constructed and tested against species profiles and ignition delays. The little-known chemistry of enols is included in . this work to explain the temperature dependence of acetaldehyde produced in the thermal decomposition of isobutanol.

Original language	English (US)
Pages (from-to)	2009-2027
Number of pages	19
Journal	Combustion and Flame
Volume	159
Issue number	6
DOIs	https://doi.org/10.1016/j.combustflame.2012.02.008
State	Published - Jun 2012

Keywords

Ignition
N-Butanol
Oxidation
Pyrolysis
Sec-Butanol
Shock tube

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Fuel Technology
Energy Engineering and Power Technology
General Physics and Astronomy

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10.1016/j.combustflame.2012.02.008

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title = "A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols",

abstract = "The pyrolysis and oxidation of all four butanols (. n-, . sec-, . iso- and . tert-) have been studied at pressures from 1 to 4. atm and temperatures of 1000-1800. K behind reflected shock waves. Gas chromatographic sampling at different reaction times varying from 1.5 to 3.1. ms was used to measure reactant, intermediate and product species profiles in a single-pulse shock tube. In addition, ignition delays were determined at an average reflected shock pressure of 3.5. atm at temperatures from 1250 to 1800. K. A detailed chemical kinetic model consisting of 1892 reactions involving 284 species was constructed and tested against species profiles and ignition delays. The little-known chemistry of enols is included in . this work to explain the temperature dependence of acetaldehyde produced in the thermal decomposition of isobutanol.",

keywords = "Ignition, N-Butanol, Oxidation, Pyrolysis, Sec-Butanol, Shock tube",

author = "Kenji Yasunaga and Takahiro Mikajiri and Subram Sarathy and Tohru Koike and Fiona Gillespie and Tibor Nagy and Simmie, {John M.} and Curran, {Henry J.}",

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AU - Yasunaga, Kenji

AU - Mikajiri, Takahiro

AU - Sarathy, Subram

AU - Koike, Tohru

AU - Gillespie, Fiona

AU - Nagy, Tibor

AU - Simmie, John M.

AU - Curran, Henry J.

PY - 2012/6

Y1 - 2012/6

N2 - The pyrolysis and oxidation of all four butanols (. n-, . sec-, . iso- and . tert-) have been studied at pressures from 1 to 4. atm and temperatures of 1000-1800. K behind reflected shock waves. Gas chromatographic sampling at different reaction times varying from 1.5 to 3.1. ms was used to measure reactant, intermediate and product species profiles in a single-pulse shock tube. In addition, ignition delays were determined at an average reflected shock pressure of 3.5. atm at temperatures from 1250 to 1800. K. A detailed chemical kinetic model consisting of 1892 reactions involving 284 species was constructed and tested against species profiles and ignition delays. The little-known chemistry of enols is included in . this work to explain the temperature dependence of acetaldehyde produced in the thermal decomposition of isobutanol.

AB - The pyrolysis and oxidation of all four butanols (. n-, . sec-, . iso- and . tert-) have been studied at pressures from 1 to 4. atm and temperatures of 1000-1800. K behind reflected shock waves. Gas chromatographic sampling at different reaction times varying from 1.5 to 3.1. ms was used to measure reactant, intermediate and product species profiles in a single-pulse shock tube. In addition, ignition delays were determined at an average reflected shock pressure of 3.5. atm at temperatures from 1250 to 1800. K. A detailed chemical kinetic model consisting of 1892 reactions involving 284 species was constructed and tested against species profiles and ignition delays. The little-known chemistry of enols is included in . this work to explain the temperature dependence of acetaldehyde produced in the thermal decomposition of isobutanol.

KW - Ignition

KW - N-Butanol

KW - Oxidation

KW - Pyrolysis

KW - Sec-Butanol

KW - Shock tube

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U2 - 10.1016/j.combustflame.2012.02.008

DO - 10.1016/j.combustflame.2012.02.008

M3 - Article

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SN - 0010-2180

VL - 159

SP - 2009

EP - 2027

JO - Combustion and Flame

JF - Combustion and Flame

IS - 6

ER -

A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols

Abstract

Keywords

ASJC Scopus subject areas

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