A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene
Dong, Shijun Zhang, Kuiwen Senecal, Peter K. Kukkadapu, Goutham Wagnon, Scott W. Barrett, Stephen Lokachari, Nitin Panigaphy, Snehasish Pitz, William J. Curran, Henry J.
Dong, Shijun
Zhang, Kuiwen
Senecal, Peter K.
Kukkadapu, Goutham
Wagnon, Scott W.
Barrett, Stephen
Lokachari, Nitin
Panigaphy, Snehasish
Pitz, William J.
Curran, Henry J.
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Publication Date
2020-09-23
Type
Article
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Dong, Shijun, Zhang, Kuiwen, Senecal, Peter K., Kukkadapu, Goutham, Wagnon, Scott W., Barrett, Stephen, Lokachari, Nitin, Panigaphy, Snehasish, Pitz, William J., Curran, Henry J. (2021). A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene. Proceedings of the Combustion Institute, 38(1), 611-619. doi:https://doi.org/10.1016/j.proci.2020.07.053
Abstract
A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene has been performed using ignition delay time (IDT) measurements from both a high-pressure shock tube and a rapid compression machine, at an equivalence ratio of 1.0 in ‘air’, at a pressure of 30 atm in the temperature range of 600–1300 K. At low temperatures (< 950 K), the results show that 1-alkenes with longer carbon chains show higher fuel reactivity, with 1-pentene being the first fuel to show negative temperature coefficient (NTC) behavior followed by 1-hexene and 1-heptene. At high temperatures (> 950 K), the experimental results show that all of the fuels except propene show very similar fuel reactivity, with the IDTs of propene being approximately four times longer than for all of the other 1-alkenes. To analyze the experimental results, a chemistry mechanism has been developed using consistent rate constants for these alkenes. At 650 K, flux analyses show that hydroxyl radicals add to the double bond, followed by addition to molecular oxygen producing hydroxy‑alkylperoxy radicals, which can proceed via the Waddington mechanism or alternate internal H-atom isomerizations in chain branching similar to those for alkanes. We have found that the major chain propagation reaction pathways that compete with chain branching pathyways mainly produce hydroxyl rather than hydroperoxyl radicals, which explains the less pronounced NTC behavior for larger 1-alkenes compared to their corresponding alkanes. At 1200 K, flux analyses show that the accumulation of hydroperoxyl radicals is important for the auto-ignition of 1-alkenes from propene to 1-heptene. The rate of production of hydroperoxyl radicals for 1-alkenes from 1-butene to 1-heptene is higher than that for propene, which is due to the longer carbon chain facilitating hydroperoxyl radical formation via more efficient reaction pathways. This is the major reason that propene presents lower fuel reactivity than the other 1-alkenes at high temperatures.
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Publisher
Elsevier
Publisher DOI
10.1016/j.proci.2020.07.053
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Attribution 4.0 International (CC BY 4.0)