Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Fang, R; Kukkadapu, G; Wang, M; Wagnon, S W; Zhang, K; Mehl, M; Westbrook, C K; Pitz, W J; Sung, C J

doi:10.1016/j.combustflame.2019.12.037

Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Journal Article · Wed Apr 01 00:00:00 EDT 2020 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2019.12.037· OSTI ID:1605059

^[1]; Kukkadapu, G ^[2]; ^[1]; Wagnon, S W ^[2]; Zhang, K ^[2]; Mehl, M ^[2]; Westbrook, C K ^[2]; Pitz, W J ^[2]; Sung, C J ^[1]

Univ. of Connecticut, Storrs, CT (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Highly branched iso-alkanes are an important class of hydrocarbons found in conventional petroleum-derived and alternative renewable fuels used for combustion applications. Recognizing that chemical kinetics for most of these iso-alkanes, especially at low-to-intermediate temperatures, has not been well studied, an experimental and modeling investigation of two selected iso-alkanes, iso-octane (2,2,4-trimethylpentane, iC8) and iso-dodecane (2,2,4,6,6-pentamethylheptane, iC12), is conducted to understand the fuel molecular structure effect on their autoignition characteristics. Using a rapid compression machine (RCM), the ignition responses of iC8 and iC12 at varying pressures, temperatures, and equivalence ratios are characterized and compared. The newly-acquired experimental ignition delay times have been compared with the literature RCM and shock tube data, demonstrating the complementary nature of the current dataset. Further comparison of the experimental pressure traces and ignition delay times illustrates the reactivity crossover between iC8 and iC12. Namely, there exists a temperature window in the negative temperature coefficient regime within which iC12 is less reactive than iC8, but iC12 becomes more reactive outside this temperature window. Furthermore, a chemical kinetic model of iso-alkanes including both iC8 and iC12 is developed. Simulated results using this model are then compared to the experimental data obtained in this study and available in the literature, showing its ability to predict the experimental trends. Chemical kinetic analyses have also been conducted to identify the important reaction pathways controlling autoignition at varying conditions, and to elucidate the underlying mechanism leading to different reactivity trends between iC8 and iC12.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1605059

Alternate ID(s):: OSTI ID: 1603693

Report Number(s):: LLNL-JRNL--789972; 988029

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: C Vol. 214; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

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