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. Finally, the model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane.
- Authors:
-
- King Abdullah Univ. of Science and Technology, Thuwal (Saudi Arabia)
- Centre National de la Recherche Scientifique (CNRS), Orleans (France)
- National Univ. of Ireland, Galway (Ireland)
- Rensselaer Polytechnic Inst., Troy, NY (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); US Air Force Office of Scientific Research (AFOSR); European Research Council (ERC)
- OSTI Identifier:
- 1755830
- Report Number(s):
- LLNL-JRNL-645767
Journal ID: ISSN 0010-2180; 765773
- Grant/Contract Number:
- AC52-07NA27344; FA9550-11-1-0261; 291049-2G-CSafe
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Combustion and Flame
- Additional Journal Information:
- Journal Volume: 161; Journal Issue: 6; Journal ID: ISSN 0010-2180
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; energy; conversion; inorganic chemistry; organic chemistry; physical and analytical chemistry; chemical kinetic modeling; shock tube; jet stirred reactor; rapid compression machine; ignition delay; branched hydrocarbons
Citation Formats
Sarathy, S. Mani, Javed, Tamour, Karsenty, Florent, Heufer, Alexander, Wang, Weijing, Park, Sungwoo, Elwardany, Ahmed, Farooq, Aamir, Westbrook, Charles K., Pitz, William J., Oehlschlaeger, Matthew A., Dayma, Guillaume, Curran, Henry J., and Dagaut, Philippe. A comprehensive combustion chemistry study of 2,5-dimethylhexane. United States: N. p., 2014.
Web. doi:10.1016/j.combustflame.2013.12.010.
Sarathy, S. Mani, Javed, Tamour, Karsenty, Florent, Heufer, Alexander, Wang, Weijing, Park, Sungwoo, Elwardany, Ahmed, Farooq, Aamir, Westbrook, Charles K., Pitz, William J., Oehlschlaeger, Matthew A., Dayma, Guillaume, Curran, Henry J., & Dagaut, Philippe. A comprehensive combustion chemistry study of 2,5-dimethylhexane. United States. https://doi.org/10.1016/j.combustflame.2013.12.010
Sarathy, S. Mani, Javed, Tamour, Karsenty, Florent, Heufer, Alexander, Wang, Weijing, Park, Sungwoo, Elwardany, Ahmed, Farooq, Aamir, Westbrook, Charles K., Pitz, William J., Oehlschlaeger, Matthew A., Dayma, Guillaume, Curran, Henry J., and Dagaut, Philippe. Thu .
"A comprehensive combustion chemistry study of 2,5-dimethylhexane". United States. https://doi.org/10.1016/j.combustflame.2013.12.010. https://www.osti.gov/servlets/purl/1755830.
@article{osti_1755830,
title = {A comprehensive combustion chemistry study of 2,5-dimethylhexane},
author = {Sarathy, S. Mani and Javed, Tamour and Karsenty, Florent and Heufer, Alexander and Wang, Weijing and Park, Sungwoo and Elwardany, Ahmed and Farooq, Aamir and Westbrook, Charles K. and Pitz, William J. and Oehlschlaeger, Matthew A. and Dayma, Guillaume and Curran, Henry J. and Dagaut, Philippe},
abstractNote = {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. Finally, the model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane.},
doi = {10.1016/j.combustflame.2013.12.010},
journal = {Combustion and Flame},
number = 6,
volume = 161,
place = {United States},
year = {Thu Jan 16 00:00:00 EST 2014},
month = {Thu Jan 16 00:00:00 EST 2014}
}
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