Isomeric Effects on the Reactivity of Branched Alkenes: An Experimental and Kinetic Modeling Study of Methylbutenes

Song, Hwasup; Kang, Dongil; Fioroni, Gina; Kukkadapu, Goutham; Fenard, Yann; Naser, Nimal; Goldsborough, S. Scott; Dauphin, Roland; Wagnon, Scott W.; Pitz, William J.; Westbrook, Charles K.; Vanhove, Guillaume

doi:10.1016/j.combustflame.2023.112849

Isomeric Effects on the Reactivity of Branched Alkenes: An Experimental and Kinetic Modeling Study of Methylbutenes

Journal Article · Fri May 26 04:00:00 EDT 2023 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2023.112849· OSTI ID:1985634

Song, Hwasup; Kang, Dongil; ; Kukkadapu, Goutham; Fenard, Yann; ; Goldsborough, S. Scott; Dauphin, Roland; Wagnon, Scott W.; Pitz, William J.; Westbrook, Charles K.; Vanhove, Guillaume

A detailed experimental study of the low-to-intermediate temperature combustion of methylbutene isomers, i.e., branched C5 alkenes, has been undertaken with multiple experimental facilities. Ignition delay times were measured at equivalence ratios 0.5-2.0, 685-1020 K and up to 45 bar condition from two rapid compression machines and showed slight deviation from an Arrhenius behavior for all three isomers, while their reactivity order differs as temperature changes. Sampled intermediates formed during the oxidation process of mixtures at 900-1150 K and 0.82 bar from a flow reactor and at 730 K and 20 bar from a rapid compression machine were analyzed using gas chromatography techniques. Trends in the formation and consumption of sampled intermediates were modeled using a kinetic model developed in this work for all three isomers. Rate of production and sensitivity analyses emphasize the role of double bond-specific reactions governing the global reactivity of these fuels. Additional studies of the addition reactions of HO2 radicals to the double bond and to allylic radicals may improve the model performance.

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office; Co-Optimization of Fuels & Engines (Co-Optima) Initiative

DOE Contract Number:: AC36-08GO28308; AC36-08GO28308

OSTI ID:: 1985634

Report Number(s):: NREL/JA-5400-86595; MainId:87368; UUID:193b3170-fc10-4c1c-8623-3fabf76ac6bf; MainAdminID:69791

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 254

Country of Publication:: United States

Language:: English

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