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 00:00:00 EDT 2023 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2023.112849· OSTI ID:2406190

^[1]; Kang, Dongil ^[2]; Fioroni, Gina ^[3]; Kukkadapu, Goutham ^[4]; ^[5]; ^[3]; Goldsborough, S. Scott ^[2]; Dauphin, Roland ^[6]; ^[4]; ^[4]; ^[4]; ^[5]

Univ. Lille (France); Centre National de la Recherche Scientifique (CNRS), Lille (France); Kumoh National Inst. of Technology, Gumi (Korea, Republic of)
Argonne National Laboratory (ANL), Argonne, IL (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Univ. Lille (France); Centre National de la Recherche Scientifique (CNRS), Lille (France)
TOTAL Marketing Services, Solaize (France); CONCAWE, Brussels (Belgium)

Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Total Marketing Services; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

Grant/Contract Number:: AC02-06CH11357; AC52-07NA27344

OSTI ID:: 2406190

Alternate ID(s):: OSTI ID: 1985634

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 254; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Isomeric effects on the reactivity of branched alkenes: An experimental and kinetic modeling study of methylbutenes

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