Effect of the methyl substitution on the combustion of two methylheptane isomers: Flame chemistry using vacuum-ultraviolet (VUV) photoionization mass spectrometry

Hatem Selim; Samah Mohamed; Arnas Lucassen; Nils Hansen; Mani Sarathy

doi:10.1021/ef502797a

Effect of the methyl substitution on the combustion of two methylheptane isomers: Flame chemistry using vacuum-ultraviolet (VUV) photoionization mass spectrometry

Hatem Selim, Samah Mohamed, Arnas Lucassen, Nils Hansen, Mani Sarathy

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

8 Scopus citations

Abstract

Alkanes with one or more methyl substitutions are commonly found in liquid transportation fuels, so a fundamental investigation of their combustion chemistry is warranted. In the present work, stoichiometric low-pressure (20 Torr) burner-stabilized flat flames of 2-methylheptane and 3-methylheptane were investigated. Flame species were measured via time-of-flight molecular-beam mass spectrometry, with vacuum-ultraviolet (VUV) synchrotron radiation as the ionization source. Mole fractions of major end-products and intermediate species (e.g., alkanes, alkenes, alkynes, aldehydes, and dienes) were quantified axially above the burner surface. Mole fractions of several free radicals were also measured (e.g., CH3, HCO, C2H3, C3H3, and C3H5). Isomers of different species were identified within the reaction pool by an energy scan between 8 and 12 eV at a distance of 2.5 mm away from the burner surface. The role of methyl substitution location on the alkane chain was determined via comparisons of similar species trends obtained from both flames. The results revealed that the change in CH3 position imposed major differences on the combustion of both fuels. Comparison with numerical simulations was performed for kinetic model testing. The results provide a comprehensive set of data about the combustion of both flames, which can enhance the erudition of both fuels combustion chemistry and also improve their chemical kinetic reaction mechanisms. © 2015 American Chemical Society.

Original language	English (US)
Pages (from-to)	2696-2708
Number of pages	13
Journal	Energy & Fuels
Volume	29
Issue number	4
DOIs	https://doi.org/10.1021/ef502797a
State	Published - Mar 26 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors acknowledge funding support from the Clean Combustion Research Center and from Saudi Aramco, under the FUELCOM program. The measurements were performed within the "Flame Team" collaboration at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, Berkeley, USA, and we thank the students and postdocs for the help with the data acquisition. The experiments at the Advanced Light Source (ALS) have profited from the expert technical assistance of Paul Fugazzi. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, under Contract No. DEAC02-05CH11231. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under Contract No. DE-AC04-94-AL85000.

ASJC Scopus subject areas

Energy Engineering and Power Technology
General Chemical Engineering
Fuel Technology

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10.1021/ef502797a

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title = "Effect of the methyl substitution on the combustion of two methylheptane isomers: Flame chemistry using vacuum-ultraviolet (VUV) photoionization mass spectrometry",

abstract = "Alkanes with one or more methyl substitutions are commonly found in liquid transportation fuels, so a fundamental investigation of their combustion chemistry is warranted. In the present work, stoichiometric low-pressure (20 Torr) burner-stabilized flat flames of 2-methylheptane and 3-methylheptane were investigated. Flame species were measured via time-of-flight molecular-beam mass spectrometry, with vacuum-ultraviolet (VUV) synchrotron radiation as the ionization source. Mole fractions of major end-products and intermediate species (e.g., alkanes, alkenes, alkynes, aldehydes, and dienes) were quantified axially above the burner surface. Mole fractions of several free radicals were also measured (e.g., CH3, HCO, C2H3, C3H3, and C3H5). Isomers of different species were identified within the reaction pool by an energy scan between 8 and 12 eV at a distance of 2.5 mm away from the burner surface. The role of methyl substitution location on the alkane chain was determined via comparisons of similar species trends obtained from both flames. The results revealed that the change in CH3 position imposed major differences on the combustion of both fuels. Comparison with numerical simulations was performed for kinetic model testing. The results provide a comprehensive set of data about the combustion of both flames, which can enhance the erudition of both fuels combustion chemistry and also improve their chemical kinetic reaction mechanisms. {\textcopyright} 2015 American Chemical Society.",

author = "Hatem Selim and Samah Mohamed and Arnas Lucassen and Nils Hansen and Mani Sarathy",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors acknowledge funding support from the Clean Combustion Research Center and from Saudi Aramco, under the FUELCOM program. The measurements were performed within the {"}Flame Team{"} collaboration at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, Berkeley, USA, and we thank the students and postdocs for the help with the data acquisition. The experiments at the Advanced Light Source (ALS) have profited from the expert technical assistance of Paul Fugazzi. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, under Contract No. DEAC02-05CH11231. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under Contract No. DE-AC04-94-AL85000.",

year = "2015",

month = mar,

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doi = "10.1021/ef502797a",

language = "English (US)",

volume = "29",

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T1 - Effect of the methyl substitution on the combustion of two methylheptane isomers: Flame chemistry using vacuum-ultraviolet (VUV) photoionization mass spectrometry

AU - Selim, Hatem

AU - Mohamed, Samah

AU - Lucassen, Arnas

AU - Hansen, Nils

AU - Sarathy, Mani

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors acknowledge funding support from the Clean Combustion Research Center and from Saudi Aramco, under the FUELCOM program. The measurements were performed within the "Flame Team" collaboration at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, Berkeley, USA, and we thank the students and postdocs for the help with the data acquisition. The experiments at the Advanced Light Source (ALS) have profited from the expert technical assistance of Paul Fugazzi. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, under Contract No. DEAC02-05CH11231. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under Contract No. DE-AC04-94-AL85000.

PY - 2015/3/26

Y1 - 2015/3/26

N2 - Alkanes with one or more methyl substitutions are commonly found in liquid transportation fuels, so a fundamental investigation of their combustion chemistry is warranted. In the present work, stoichiometric low-pressure (20 Torr) burner-stabilized flat flames of 2-methylheptane and 3-methylheptane were investigated. Flame species were measured via time-of-flight molecular-beam mass spectrometry, with vacuum-ultraviolet (VUV) synchrotron radiation as the ionization source. Mole fractions of major end-products and intermediate species (e.g., alkanes, alkenes, alkynes, aldehydes, and dienes) were quantified axially above the burner surface. Mole fractions of several free radicals were also measured (e.g., CH3, HCO, C2H3, C3H3, and C3H5). Isomers of different species were identified within the reaction pool by an energy scan between 8 and 12 eV at a distance of 2.5 mm away from the burner surface. The role of methyl substitution location on the alkane chain was determined via comparisons of similar species trends obtained from both flames. The results revealed that the change in CH3 position imposed major differences on the combustion of both fuels. Comparison with numerical simulations was performed for kinetic model testing. The results provide a comprehensive set of data about the combustion of both flames, which can enhance the erudition of both fuels combustion chemistry and also improve their chemical kinetic reaction mechanisms. © 2015 American Chemical Society.

AB - Alkanes with one or more methyl substitutions are commonly found in liquid transportation fuels, so a fundamental investigation of their combustion chemistry is warranted. In the present work, stoichiometric low-pressure (20 Torr) burner-stabilized flat flames of 2-methylheptane and 3-methylheptane were investigated. Flame species were measured via time-of-flight molecular-beam mass spectrometry, with vacuum-ultraviolet (VUV) synchrotron radiation as the ionization source. Mole fractions of major end-products and intermediate species (e.g., alkanes, alkenes, alkynes, aldehydes, and dienes) were quantified axially above the burner surface. Mole fractions of several free radicals were also measured (e.g., CH3, HCO, C2H3, C3H3, and C3H5). Isomers of different species were identified within the reaction pool by an energy scan between 8 and 12 eV at a distance of 2.5 mm away from the burner surface. The role of methyl substitution location on the alkane chain was determined via comparisons of similar species trends obtained from both flames. The results revealed that the change in CH3 position imposed major differences on the combustion of both fuels. Comparison with numerical simulations was performed for kinetic model testing. The results provide a comprehensive set of data about the combustion of both flames, which can enhance the erudition of both fuels combustion chemistry and also improve their chemical kinetic reaction mechanisms. © 2015 American Chemical Society.

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U2 - 10.1021/ef502797a

DO - 10.1021/ef502797a

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SN - 0887-0624

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JO - Energy & Fuels

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IS - 4

ER -

Effect of the methyl substitution on the combustion of two methylheptane isomers: Flame chemistry using vacuum-ultraviolet (VUV) photoionization mass spectrometry

Abstract

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