A comprehensive combustion chemistry study of 2,5-dimethylhexane

Mani Sarathy; Tamour Javed; Florent Karsenty; Alexander Heufer; Weijing Wang; Sungwoo Park; Ahmed Elsaid Elwardani; Aamir Farooq; Charles K. Westbrook; William J. Pitz; Matthew A. Oehlschlaeger; Guillaume Dayma; Henry J. Curran; P. Dagaut

doi:10.1016/j.combustflame.2013.12.010

A comprehensive combustion chemistry study of 2,5-dimethylhexane

Mani Sarathy, Tamour Javed, Florent Karsenty, Alexander Heufer, Weijing Wang, Sungwoo Park, Ahmed Elsaid Elwardani, Aamir Farooq, Charles K. Westbrook, William J. Pitz, Matthew A. Oehlschlaeger, Guillaume Dayma, Henry J. Curran, P. Dagaut

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

98 Scopus citations

Abstract

Iso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been done on their combustion behavior. Recent studies have focused on either mono-methylated alkanes and/or highly branched compounds (e.g., 2,2,4-trimethylpentane). In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for the oxidation of 2,5-dimethylhexane under a wide variety of temperature, pressure, and equivalence ratio conditions. This new dataset includes jet stirred reactor speciation, shock tube ignition delay, and rapid compression machine ignition delay, which builds upon recently published data for counterflow flame ignition, extinction, and speciation profiles. The low and high temperature oxidation of 2,5-dimethylhexane has been simulated with a comprehensive chemical kinetic model developed using established reaction rate rules. The agreement between the model and data is presented, along with suggestions for improving model predictions. The oxidation behavior of 2,5-dimethylhexane is compared with oxidation of other octane isomers to confirm the effects of branching on low and intermediate temperature fuel reactivity. The model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane. © 2014 The Combustion Institute.

Original language	English (US)
Pages (from-to)	1444-1459
Number of pages	16
Journal	Combustion and Flame
Volume	161
Issue number	6
DOIs	https://doi.org/10.1016/j.combustflame.2013.12.010
State	Published - Jan 16 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The work at KAUST was funded by the Clean Combustion Research Center and by Saudi Aramco under the FUELCOM program. The Rensselaer group was supported by the U.S. Air Force Office of Scientific Research (Grant No. FA9550-11-1-0261) with Dr. Chiping Li as technical monitor. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the US Department of Energy, Office of Vehicle Technologies. 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.

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.2013.12.010

https://repository.kaust.edu.sa/bitstream/10754/563566/1/25dmhx_Manuscript_DRAFT_upload.pdf

Cite this

@article{def8e836722d4ccd85d72a0c78dbf603,

title = "A comprehensive combustion chemistry study of 2,5-dimethylhexane",

abstract = "Iso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been done on their combustion behavior. Recent studies have focused on either mono-methylated alkanes and/or highly branched compounds (e.g., 2,2,4-trimethylpentane). In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for the oxidation of 2,5-dimethylhexane under a wide variety of temperature, pressure, and equivalence ratio conditions. This new dataset includes jet stirred reactor speciation, shock tube ignition delay, and rapid compression machine ignition delay, which builds upon recently published data for counterflow flame ignition, extinction, and speciation profiles. The low and high temperature oxidation of 2,5-dimethylhexane has been simulated with a comprehensive chemical kinetic model developed using established reaction rate rules. The agreement between the model and data is presented, along with suggestions for improving model predictions. The oxidation behavior of 2,5-dimethylhexane is compared with oxidation of other octane isomers to confirm the effects of branching on low and intermediate temperature fuel reactivity. The model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane. {\textcopyright} 2014 The Combustion Institute.",

author = "Mani Sarathy and Tamour Javed and Florent Karsenty and Alexander Heufer and Weijing Wang and Sungwoo Park and Elwardani, {Ahmed Elsaid} and Aamir Farooq and Westbrook, {Charles K.} and Pitz, {William J.} and Oehlschlaeger, {Matthew A.} and Guillaume Dayma and Curran, {Henry J.} and P. Dagaut",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The work at KAUST was funded by the Clean Combustion Research Center and by Saudi Aramco under the FUELCOM program. The Rensselaer group was supported by the U.S. Air Force Office of Scientific Research (Grant No. FA9550-11-1-0261) with Dr. Chiping Li as technical monitor. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the US Department of Energy, Office of Vehicle Technologies. 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.",

year = "2014",

month = jan,

day = "16",

doi = "10.1016/j.combustflame.2013.12.010",

language = "English (US)",

volume = "161",

pages = "1444--1459",

journal = "Combustion and Flame",

issn = "0010-2180",

publisher = "Elsevier",

number = "6",

}

TY - JOUR

T1 - A comprehensive combustion chemistry study of 2,5-dimethylhexane

AU - Sarathy, Mani

AU - Javed, Tamour

AU - Karsenty, Florent

AU - Heufer, Alexander

AU - Wang, Weijing

AU - Park, Sungwoo

AU - Elwardani, Ahmed Elsaid

AU - Farooq, Aamir

AU - Westbrook, Charles K.

AU - Pitz, William J.

AU - Oehlschlaeger, Matthew A.

AU - Dayma, Guillaume

AU - Curran, Henry J.

AU - Dagaut, P.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The work at KAUST was funded by the Clean Combustion Research Center and by Saudi Aramco under the FUELCOM program. The Rensselaer group was supported by the U.S. Air Force Office of Scientific Research (Grant No. FA9550-11-1-0261) with Dr. Chiping Li as technical monitor. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the US Department of Energy, Office of Vehicle Technologies. 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.

PY - 2014/1/16

Y1 - 2014/1/16

N2 - Iso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been done on their combustion behavior. Recent studies have focused on either mono-methylated alkanes and/or highly branched compounds (e.g., 2,2,4-trimethylpentane). In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for the oxidation of 2,5-dimethylhexane under a wide variety of temperature, pressure, and equivalence ratio conditions. This new dataset includes jet stirred reactor speciation, shock tube ignition delay, and rapid compression machine ignition delay, which builds upon recently published data for counterflow flame ignition, extinction, and speciation profiles. The low and high temperature oxidation of 2,5-dimethylhexane has been simulated with a comprehensive chemical kinetic model developed using established reaction rate rules. The agreement between the model and data is presented, along with suggestions for improving model predictions. The oxidation behavior of 2,5-dimethylhexane is compared with oxidation of other octane isomers to confirm the effects of branching on low and intermediate temperature fuel reactivity. The model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane. © 2014 The Combustion Institute.

AB - Iso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been done on their combustion behavior. Recent studies have focused on either mono-methylated alkanes and/or highly branched compounds (e.g., 2,2,4-trimethylpentane). In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for the oxidation of 2,5-dimethylhexane under a wide variety of temperature, pressure, and equivalence ratio conditions. This new dataset includes jet stirred reactor speciation, shock tube ignition delay, and rapid compression machine ignition delay, which builds upon recently published data for counterflow flame ignition, extinction, and speciation profiles. The low and high temperature oxidation of 2,5-dimethylhexane has been simulated with a comprehensive chemical kinetic model developed using established reaction rate rules. The agreement between the model and data is presented, along with suggestions for improving model predictions. The oxidation behavior of 2,5-dimethylhexane is compared with oxidation of other octane isomers to confirm the effects of branching on low and intermediate temperature fuel reactivity. The model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane. © 2014 The Combustion Institute.

UR - http://hdl.handle.net/10754/563566

UR - https://aran.library.nuigalway.ie/bitstream/10379/6145/4/25dmhx_Manuscript_DRAFT_upload.pdf

UR - http://www.scopus.com/inward/record.url?scp=84899477049&partnerID=8YFLogxK

U2 - 10.1016/j.combustflame.2013.12.010

DO - 10.1016/j.combustflame.2013.12.010

M3 - Article

SN - 0010-2180

VL - 161

SP - 1444

EP - 1459

JO - Combustion and Flame

JF - Combustion and Flame

IS - 6

ER -

A comprehensive combustion chemistry study of 2,5-dimethylhexane

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this