A comprehensive combustion chemistry study of 2,5-dimethylhexane

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

doi:10.1016/j.combustflame.2013.12.010

A comprehensive combustion chemistry study of 2,5-dimethylhexane

Journal Article · Thu Jan 16 04:00:00 EST 2014 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2013.12.010· OSTI ID:1755830

Sarathy, S. Mani ^[1]; Javed, Tamour ^[1]; Karsenty, Florent ^[2]; Heufer, Alexander ^[3]; Wang, Weijing ^[4]; Park, Sungwoo ^[1]; Elwardany, Ahmed ^[1]; Farooq, Aamir ^[1]; Westbrook, Charles K. ^[5]; Pitz, William J. ^[5]; Oehlschlaeger, Matthew A. ^[4]; Dayma, Guillaume ^[2]; Curran, Henry J. ^[3]; Dagaut, Philippe ^[2]

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)

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); US Air Force Office of Scientific Research (AFOSR); European Research Council (ERC)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1755830

Report Number(s):: LLNL-JRNL--645767; 765773

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 6 Vol. 161; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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A comprehensive combustion chemistry study of 2,5-dimethylhexane

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