Experimental and modeling study of the oxidation of n- and iso-butanal

Peter S. Veloo; P. Dagaut; Casimir Togbé; Guillaume Dayma; Mani Sarathy; Charles K. Westbrook; Fokion N. Egolfopoulos

doi:10.1016/j.combustflame.2013.03.018

Experimental and modeling study of the oxidation of n- and iso-butanal

Peter S. Veloo, P. Dagaut, Casimir Togbé, Guillaume Dayma, Mani Sarathy, Charles K. Westbrook, Fokion N. Egolfopoulos

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

45 Scopus citations

Abstract

Understanding the kinetics of large molecular weight aldehydes is essential in the context of both conventional and alternative fuels. For example, they are key intermediates formed during the low-temperature oxidation of hydrocarbons as well as during the high-temperature oxidation of oxygenated fuels such as alcohols. In this study, an experimental and kinetic modeling investigation of n-butanal (. n-butyraldehyde) and iso-butanal (. iso-butyraldehyde or 2-methylpropanal) oxidation kinetics was performed. Experiments were performed in a jet stirred reactor and in counterflow flames over a wide range of equivalence ratios, temperatures, and pressures. The jet stirred reactor was utilized to observe the evolution of stable intermediates and products for the oxidation of n- and iso-butanal at elevated pressures and low to intermediate temperatures. The counterflow configuration was utilized for the determination of laminar flame speeds. A detailed chemical kinetic interpretative model was developed and validated consisting of 244 species and 1198 reactions derived from a previous study of the oxidation of propanal (propionaldehyde). Extensive reaction pathway and sensitivity analysis was performed to provide detailed insight into the mechanisms governing low-, intermediate-, and high-temperature reactivity. The simulation results using the present model are in good agreement with the experimental laminar flame speeds and well within a factor of two of the speciation data obtained in the jet stirred reactor. © 2013 The Combustion Institute.

Original language	English (US)
Pages (from-to)	1609-1626
Number of pages	18
Journal	Combustion and Flame
Volume	160
Issue number	9
DOIs	https://doi.org/10.1016/j.combustflame.2013.03.018
State	Published - Sep 2013

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: At CNRS, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement No. 291049 - 2G-CSafe.At USC and Princeton, this work is supported as part of the CEFRC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001198.The work at LLNL was performed under the auspices of the U.S. Department of Energy under Contract DE-AC52-07NA27344.The research at KAUST was funded by the Clean Combustion Research Center.

ASJC Scopus subject areas

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

Access to Document

10.1016/j.combustflame.2013.03.018

Cite this

@article{af39813a6b77424f9210e26cb45ff9a5,

title = "Experimental and modeling study of the oxidation of n- and iso-butanal",

abstract = "Understanding the kinetics of large molecular weight aldehydes is essential in the context of both conventional and alternative fuels. For example, they are key intermediates formed during the low-temperature oxidation of hydrocarbons as well as during the high-temperature oxidation of oxygenated fuels such as alcohols. In this study, an experimental and kinetic modeling investigation of n-butanal (. n-butyraldehyde) and iso-butanal (. iso-butyraldehyde or 2-methylpropanal) oxidation kinetics was performed. Experiments were performed in a jet stirred reactor and in counterflow flames over a wide range of equivalence ratios, temperatures, and pressures. The jet stirred reactor was utilized to observe the evolution of stable intermediates and products for the oxidation of n- and iso-butanal at elevated pressures and low to intermediate temperatures. The counterflow configuration was utilized for the determination of laminar flame speeds. A detailed chemical kinetic interpretative model was developed and validated consisting of 244 species and 1198 reactions derived from a previous study of the oxidation of propanal (propionaldehyde). Extensive reaction pathway and sensitivity analysis was performed to provide detailed insight into the mechanisms governing low-, intermediate-, and high-temperature reactivity. The simulation results using the present model are in good agreement with the experimental laminar flame speeds and well within a factor of two of the speciation data obtained in the jet stirred reactor. {\textcopyright} 2013 The Combustion Institute.",

author = "Veloo, {Peter S.} and P. Dagaut and Casimir Togb{\'e} and Guillaume Dayma and Mani Sarathy and Westbrook, {Charles K.} and Egolfopoulos, {Fokion N.}",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: At CNRS, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement No. 291049 - 2G-CSafe.At USC and Princeton, this work is supported as part of the CEFRC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001198.The work at LLNL was performed under the auspices of the U.S. Department of Energy under Contract DE-AC52-07NA27344.The research at KAUST was funded by the Clean Combustion Research Center.",

year = "2013",

month = sep,

doi = "10.1016/j.combustflame.2013.03.018",

language = "English (US)",

volume = "160",

pages = "1609--1626",

journal = "Combustion and Flame",

issn = "0010-2180",

publisher = "Elsevier",

number = "9",

}

TY - JOUR

T1 - Experimental and modeling study of the oxidation of n- and iso-butanal

AU - Veloo, Peter S.

AU - Dagaut, P.

AU - Togbé, Casimir

AU - Dayma, Guillaume

AU - Sarathy, Mani

AU - Westbrook, Charles K.

AU - Egolfopoulos, Fokion N.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: At CNRS, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement No. 291049 - 2G-CSafe.At USC and Princeton, this work is supported as part of the CEFRC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001198.The work at LLNL was performed under the auspices of the U.S. Department of Energy under Contract DE-AC52-07NA27344.The research at KAUST was funded by the Clean Combustion Research Center.

PY - 2013/9

Y1 - 2013/9

N2 - Understanding the kinetics of large molecular weight aldehydes is essential in the context of both conventional and alternative fuels. For example, they are key intermediates formed during the low-temperature oxidation of hydrocarbons as well as during the high-temperature oxidation of oxygenated fuels such as alcohols. In this study, an experimental and kinetic modeling investigation of n-butanal (. n-butyraldehyde) and iso-butanal (. iso-butyraldehyde or 2-methylpropanal) oxidation kinetics was performed. Experiments were performed in a jet stirred reactor and in counterflow flames over a wide range of equivalence ratios, temperatures, and pressures. The jet stirred reactor was utilized to observe the evolution of stable intermediates and products for the oxidation of n- and iso-butanal at elevated pressures and low to intermediate temperatures. The counterflow configuration was utilized for the determination of laminar flame speeds. A detailed chemical kinetic interpretative model was developed and validated consisting of 244 species and 1198 reactions derived from a previous study of the oxidation of propanal (propionaldehyde). Extensive reaction pathway and sensitivity analysis was performed to provide detailed insight into the mechanisms governing low-, intermediate-, and high-temperature reactivity. The simulation results using the present model are in good agreement with the experimental laminar flame speeds and well within a factor of two of the speciation data obtained in the jet stirred reactor. © 2013 The Combustion Institute.

AB - Understanding the kinetics of large molecular weight aldehydes is essential in the context of both conventional and alternative fuels. For example, they are key intermediates formed during the low-temperature oxidation of hydrocarbons as well as during the high-temperature oxidation of oxygenated fuels such as alcohols. In this study, an experimental and kinetic modeling investigation of n-butanal (. n-butyraldehyde) and iso-butanal (. iso-butyraldehyde or 2-methylpropanal) oxidation kinetics was performed. Experiments were performed in a jet stirred reactor and in counterflow flames over a wide range of equivalence ratios, temperatures, and pressures. The jet stirred reactor was utilized to observe the evolution of stable intermediates and products for the oxidation of n- and iso-butanal at elevated pressures and low to intermediate temperatures. The counterflow configuration was utilized for the determination of laminar flame speeds. A detailed chemical kinetic interpretative model was developed and validated consisting of 244 species and 1198 reactions derived from a previous study of the oxidation of propanal (propionaldehyde). Extensive reaction pathway and sensitivity analysis was performed to provide detailed insight into the mechanisms governing low-, intermediate-, and high-temperature reactivity. The simulation results using the present model are in good agreement with the experimental laminar flame speeds and well within a factor of two of the speciation data obtained in the jet stirred reactor. © 2013 The Combustion Institute.

UR - http://hdl.handle.net/10754/562928

UR - https://linkinghub.elsevier.com/retrieve/pii/S0010218013001065

UR - http://www.scopus.com/inward/record.url?scp=84879417389&partnerID=8YFLogxK

U2 - 10.1016/j.combustflame.2013.03.018

DO - 10.1016/j.combustflame.2013.03.018

M3 - Article

SN - 0010-2180

VL - 160

SP - 1609

EP - 1626

JO - Combustion and Flame

JF - Combustion and Flame

IS - 9

ER -

Experimental and modeling study of the oxidation of n- and iso-butanal

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this