A counterflow diffusion flame study of branched octane isomers

S. Mani Sarathy; Ulrich Niemann; Coleman Yeung; Ryan Gehmlich; Charles K. Westbrook; Max Plomer; Zhaoyu Luo; Marco Mehl; William J. Pitz; Kalyanasundaram Seshadri; Murray J. Thomson; Tianfeng Lu

doi:10.1016/j.proci.2012.05.106

A counterflow diffusion flame study of branched octane isomers

S. Mani Sarathy^*, Ulrich Niemann, Coleman Yeung, Ryan Gehmlich, Charles K. Westbrook, Max Plomer, Zhaoyu Luo, Marco Mehl, William J. Pitz, Kalyanasundaram Seshadri, Murray J. Thomson, Tianfeng Lu

^*Corresponding author for this work

Research output: Contribution to journal › Conference article › peer-review

42 Scopus citations

Abstract

Conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels typically contain a high concentration of lightly methylated iso-alkanes. However, until recently little work has been done on this important class of hydrocarbon components. In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for 3-methylheptane and 2,5-dimethylhexane in counterflow diffusion flames. This new dataset includes flame ignition, extinction, and speciation profiles. The high temperature oxidation of these fuels has been modeled using an extended transport database and a high temperature skeletal chemical kinetic model. The skeletal model is generated from a detailed model reduced using the directed relation graph with expert knowledge (DRG-X) methodology. The proposed skeletal model contains sufficient chemical fidelity to accurately predict the experimental speciation data in flames. The predictions are compared to elucidate the effects of number and location of the methyl substitutions. The location is found to have little effect on ignition and extinction in these counterflow diffusion flames. However, increasing the number of methyl substitutions was found to inhibit ignition and promote extinction. Chemical kinetic modelling simulations were used to correlate a fuel's extinction propensity with its ability to populate the H radical concentration. Species composition measurements indicate that the location and number of methyl substitutions was found to particularly affect the amount and type of alkenes observed. Published by Elsevier Inc. on behalf of The Combustion Institute.

Original language	English (US)
Pages (from-to)	1015-1023
Number of pages	9
Journal	Proceedings of the Combustion Institute
Volume	34
Issue number	1
DOIs	https://doi.org/10.1016/j.proci.2012.05.106
State	Published - 2013

Bibliographical note

Funding Information:
We express gratitude to Dr. Sang Hee Won for fruitful discussions. This work was performed under the auspices of the US. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and acknowledges the support of the Office of Vehicle Technologies (program manager Gurpreet Singh) and the Office of Naval Research (program manager Sharon Beermann-Curtin). The research at the University of California at San Diego is supported by the US Army Research Office Grant # W911NF-09-1-0108 (Program Manager Dr. Ralph A. Anthenien Jr.) The co-authors S.M.S., C.Y., and M.J.T. acknowledge support from NSERC of Canada . The work at University of Connecticut was supported by the National Science Foundation under Grant 0904771 .

Keywords

2,5-Dimethylhexane
3-Methylheptane
Counterflow diffusion flame
Extinction
Ignition

ASJC Scopus subject areas

General Chemical Engineering
Mechanical Engineering
Physical and Theoretical Chemistry

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10.1016/j.proci.2012.05.106

Cite this

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title = "A counterflow diffusion flame study of branched octane isomers",

abstract = "Conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels typically contain a high concentration of lightly methylated iso-alkanes. However, until recently little work has been done on this important class of hydrocarbon components. In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for 3-methylheptane and 2,5-dimethylhexane in counterflow diffusion flames. This new dataset includes flame ignition, extinction, and speciation profiles. The high temperature oxidation of these fuels has been modeled using an extended transport database and a high temperature skeletal chemical kinetic model. The skeletal model is generated from a detailed model reduced using the directed relation graph with expert knowledge (DRG-X) methodology. The proposed skeletal model contains sufficient chemical fidelity to accurately predict the experimental speciation data in flames. The predictions are compared to elucidate the effects of number and location of the methyl substitutions. The location is found to have little effect on ignition and extinction in these counterflow diffusion flames. However, increasing the number of methyl substitutions was found to inhibit ignition and promote extinction. Chemical kinetic modelling simulations were used to correlate a fuel's extinction propensity with its ability to populate the H radical concentration. Species composition measurements indicate that the location and number of methyl substitutions was found to particularly affect the amount and type of alkenes observed. Published by Elsevier Inc. on behalf of The Combustion Institute.",

keywords = "2,5-Dimethylhexane, 3-Methylheptane, Counterflow diffusion flame, Extinction, Ignition",

author = "Sarathy, {S. Mani} and Ulrich Niemann and Coleman Yeung and Ryan Gehmlich and Westbrook, {Charles K.} and Max Plomer and Zhaoyu Luo and Marco Mehl and Pitz, {William J.} and Kalyanasundaram Seshadri and Thomson, {Murray J.} and Tianfeng Lu",

note = "Funding Information: We express gratitude to Dr. Sang Hee Won for fruitful discussions. This work was performed under the auspices of the US. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and acknowledges the support of the Office of Vehicle Technologies (program manager Gurpreet Singh) and the Office of Naval Research (program manager Sharon Beermann-Curtin). The research at the University of California at San Diego is supported by the US Army Research Office Grant # W911NF-09-1-0108 (Program Manager Dr. Ralph A. Anthenien Jr.) The co-authors S.M.S., C.Y., and M.J.T. acknowledge support from NSERC of Canada . The work at University of Connecticut was supported by the National Science Foundation under Grant 0904771 . ",

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doi = "10.1016/j.proci.2012.05.106",

language = "English (US)",

volume = "34",

pages = "1015--1023",

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AU - Sarathy, S. Mani

AU - Niemann, Ulrich

AU - Yeung, Coleman

AU - Gehmlich, Ryan

AU - Westbrook, Charles K.

AU - Plomer, Max

AU - Luo, Zhaoyu

AU - Mehl, Marco

AU - Pitz, William J.

AU - Seshadri, Kalyanasundaram

AU - Thomson, Murray J.

AU - Lu, Tianfeng

N1 - Funding Information: We express gratitude to Dr. Sang Hee Won for fruitful discussions. This work was performed under the auspices of the US. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and acknowledges the support of the Office of Vehicle Technologies (program manager Gurpreet Singh) and the Office of Naval Research (program manager Sharon Beermann-Curtin). The research at the University of California at San Diego is supported by the US Army Research Office Grant # W911NF-09-1-0108 (Program Manager Dr. Ralph A. Anthenien Jr.) The co-authors S.M.S., C.Y., and M.J.T. acknowledge support from NSERC of Canada . The work at University of Connecticut was supported by the National Science Foundation under Grant 0904771 .

PY - 2013

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N2 - Conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels typically contain a high concentration of lightly methylated iso-alkanes. However, until recently little work has been done on this important class of hydrocarbon components. In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for 3-methylheptane and 2,5-dimethylhexane in counterflow diffusion flames. This new dataset includes flame ignition, extinction, and speciation profiles. The high temperature oxidation of these fuels has been modeled using an extended transport database and a high temperature skeletal chemical kinetic model. The skeletal model is generated from a detailed model reduced using the directed relation graph with expert knowledge (DRG-X) methodology. The proposed skeletal model contains sufficient chemical fidelity to accurately predict the experimental speciation data in flames. The predictions are compared to elucidate the effects of number and location of the methyl substitutions. The location is found to have little effect on ignition and extinction in these counterflow diffusion flames. However, increasing the number of methyl substitutions was found to inhibit ignition and promote extinction. Chemical kinetic modelling simulations were used to correlate a fuel's extinction propensity with its ability to populate the H radical concentration. Species composition measurements indicate that the location and number of methyl substitutions was found to particularly affect the amount and type of alkenes observed. Published by Elsevier Inc. on behalf of The Combustion Institute.

AB - Conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels typically contain a high concentration of lightly methylated iso-alkanes. However, until recently little work has been done on this important class of hydrocarbon components. In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for 3-methylheptane and 2,5-dimethylhexane in counterflow diffusion flames. This new dataset includes flame ignition, extinction, and speciation profiles. The high temperature oxidation of these fuels has been modeled using an extended transport database and a high temperature skeletal chemical kinetic model. The skeletal model is generated from a detailed model reduced using the directed relation graph with expert knowledge (DRG-X) methodology. The proposed skeletal model contains sufficient chemical fidelity to accurately predict the experimental speciation data in flames. The predictions are compared to elucidate the effects of number and location of the methyl substitutions. The location is found to have little effect on ignition and extinction in these counterflow diffusion flames. However, increasing the number of methyl substitutions was found to inhibit ignition and promote extinction. Chemical kinetic modelling simulations were used to correlate a fuel's extinction propensity with its ability to populate the H radical concentration. Species composition measurements indicate that the location and number of methyl substitutions was found to particularly affect the amount and type of alkenes observed. Published by Elsevier Inc. on behalf of The Combustion Institute.

KW - 2,5-Dimethylhexane

KW - 3-Methylheptane

KW - Counterflow diffusion flame

KW - Extinction

KW - Ignition

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U2 - 10.1016/j.proci.2012.05.106

DO - 10.1016/j.proci.2012.05.106

M3 - Conference article

AN - SCOPUS:84877715982

SN - 1540-7489

VL - 34

SP - 1015

EP - 1023

JO - Proceedings of the Combustion Institute

JF - Proceedings of the Combustion Institute

IS - 1

ER -

A counterflow diffusion flame study of branched octane isomers

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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