Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor

Florent Karsenty; Mani Sarathy; Casimir Togbé; Charles K. Westbrook; Guillaume Dayma; P. Dagaut; Marco Mehl; William J. Pitz

doi:10.1021/ef300852w

Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor

Florent Karsenty, Mani Sarathy, Casimir Togbé, Charles K. Westbrook, Guillaume Dayma, P. Dagaut, Marco Mehl, William J. Pitz

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

30 Scopus citations

Abstract

Improving the combustion of conventional and alternative fuels in practical applications requires the fundamental understanding of large hydrocarbon combustion chemistry. The focus of the present study is on a high-molecular-weight branched alkane, namely, 3-methylheptane, oxidized in a jet-stirred reactor. This fuel, along with 2-methylheptane, 2,5-dimethylhexane, and n-octane, are candidate surrogate components for conventional diesel fuels derived from petroleum, synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass, and renewable diesel and jet fuels derived from the thermochemical treatment of bioderived fats and oils. This study presents new experimental results along with a low- and high-temperature chemical kinetic model for the oxidation of 3-methylheptane. The proposed model is validated against these new experimental data from a jet-stirred reactor operated at 10 atm, over the temperature range of 530-1220 K, and for equivalence ratios of 0.5, 1, and 2. Significant effort is placed on the understanding of the effects of methyl substitution on important combustion properties, such as fuel reactivity and species formation. It was found that 3-methylheptane reacts more slowly than 2-methylheptane at both low and high temperatures in the jet-stirred reactor. © 2012 American Chemical Society.

Original language	English (US)
Pages (from-to)	4680-4689
Number of pages	10
Journal	Energy & Fuels
Volume	26
Issue number	8
DOIs	https://doi.org/10.1021/ef300852w
State	Published - Aug 3 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was performed under the auspices of the U.S. Department of Energy by the LLNL under Contract DE-AC52-07NA27344. The work at LLNL was supported by the Office of Naval Research (program manager Sharon Beermann-Curtin) and the Office of Vehicle Technologies, U.S. Department of Energy (program manager Gurpreet Singh). 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 291049-2G-CSafe. S. M. Sarathy acknowledges fellowship support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and research funding from the King Abdullah University of Science and Technology.

ASJC Scopus subject areas

Energy Engineering and Power Technology
General Chemical Engineering
Fuel Technology

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1021/ef300852w

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title = "Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor",

abstract = "Improving the combustion of conventional and alternative fuels in practical applications requires the fundamental understanding of large hydrocarbon combustion chemistry. The focus of the present study is on a high-molecular-weight branched alkane, namely, 3-methylheptane, oxidized in a jet-stirred reactor. This fuel, along with 2-methylheptane, 2,5-dimethylhexane, and n-octane, are candidate surrogate components for conventional diesel fuels derived from petroleum, synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass, and renewable diesel and jet fuels derived from the thermochemical treatment of bioderived fats and oils. This study presents new experimental results along with a low- and high-temperature chemical kinetic model for the oxidation of 3-methylheptane. The proposed model is validated against these new experimental data from a jet-stirred reactor operated at 10 atm, over the temperature range of 530-1220 K, and for equivalence ratios of 0.5, 1, and 2. Significant effort is placed on the understanding of the effects of methyl substitution on important combustion properties, such as fuel reactivity and species formation. It was found that 3-methylheptane reacts more slowly than 2-methylheptane at both low and high temperatures in the jet-stirred reactor. {\textcopyright} 2012 American Chemical Society.",

author = "Florent Karsenty and Mani Sarathy and Casimir Togb{\'e} and Westbrook, {Charles K.} and Guillaume Dayma and P. Dagaut and Marco Mehl and Pitz, {William J.}",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was performed under the auspices of the U.S. Department of Energy by the LLNL under Contract DE-AC52-07NA27344. The work at LLNL was supported by the Office of Naval Research (program manager Sharon Beermann-Curtin) and the Office of Vehicle Technologies, U.S. Department of Energy (program manager Gurpreet Singh). 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 291049-2G-CSafe. S. M. Sarathy acknowledges fellowship support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and research funding from the King Abdullah University of Science and Technology.",

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doi = "10.1021/ef300852w",

language = "English (US)",

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T1 - Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor

AU - Karsenty, Florent

AU - Sarathy, Mani

AU - Togbé, Casimir

AU - Westbrook, Charles K.

AU - Dayma, Guillaume

AU - Dagaut, P.

AU - Mehl, Marco

AU - Pitz, William J.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was performed under the auspices of the U.S. Department of Energy by the LLNL under Contract DE-AC52-07NA27344. The work at LLNL was supported by the Office of Naval Research (program manager Sharon Beermann-Curtin) and the Office of Vehicle Technologies, U.S. Department of Energy (program manager Gurpreet Singh). 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 291049-2G-CSafe. S. M. Sarathy acknowledges fellowship support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and research funding from the King Abdullah University of Science and Technology.

PY - 2012/8/3

Y1 - 2012/8/3

N2 - Improving the combustion of conventional and alternative fuels in practical applications requires the fundamental understanding of large hydrocarbon combustion chemistry. The focus of the present study is on a high-molecular-weight branched alkane, namely, 3-methylheptane, oxidized in a jet-stirred reactor. This fuel, along with 2-methylheptane, 2,5-dimethylhexane, and n-octane, are candidate surrogate components for conventional diesel fuels derived from petroleum, synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass, and renewable diesel and jet fuels derived from the thermochemical treatment of bioderived fats and oils. This study presents new experimental results along with a low- and high-temperature chemical kinetic model for the oxidation of 3-methylheptane. The proposed model is validated against these new experimental data from a jet-stirred reactor operated at 10 atm, over the temperature range of 530-1220 K, and for equivalence ratios of 0.5, 1, and 2. Significant effort is placed on the understanding of the effects of methyl substitution on important combustion properties, such as fuel reactivity and species formation. It was found that 3-methylheptane reacts more slowly than 2-methylheptane at both low and high temperatures in the jet-stirred reactor. © 2012 American Chemical Society.

AB - Improving the combustion of conventional and alternative fuels in practical applications requires the fundamental understanding of large hydrocarbon combustion chemistry. The focus of the present study is on a high-molecular-weight branched alkane, namely, 3-methylheptane, oxidized in a jet-stirred reactor. This fuel, along with 2-methylheptane, 2,5-dimethylhexane, and n-octane, are candidate surrogate components for conventional diesel fuels derived from petroleum, synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass, and renewable diesel and jet fuels derived from the thermochemical treatment of bioderived fats and oils. This study presents new experimental results along with a low- and high-temperature chemical kinetic model for the oxidation of 3-methylheptane. The proposed model is validated against these new experimental data from a jet-stirred reactor operated at 10 atm, over the temperature range of 530-1220 K, and for equivalence ratios of 0.5, 1, and 2. Significant effort is placed on the understanding of the effects of methyl substitution on important combustion properties, such as fuel reactivity and species formation. It was found that 3-methylheptane reacts more slowly than 2-methylheptane at both low and high temperatures in the jet-stirred reactor. © 2012 American Chemical Society.

UR - http://hdl.handle.net/10754/564592

UR - https://pubs.acs.org/doi/10.1021/ef300852w

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U2 - 10.1021/ef300852w

DO - 10.1021/ef300852w

M3 - Article

SN - 0887-0624

VL - 26

SP - 4680

EP - 4689

JO - Energy & Fuels

JF - Energy & Fuels

IS - 8

ER -

Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor

Abstract

Bibliographical note

ASJC Scopus subject areas

UN SDGs

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