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dc.contributor.authorZhou, Chong-Wen
dc.contributor.authorLi, Yang
dc.contributor.authorO'Connor, Eoin
dc.contributor.authorSomers, Kieran P.
dc.contributor.authorThion, Sébastien
dc.contributor.authorKeesee, Charles
dc.contributor.authorMathieu, Olivier
dc.contributor.authorPetersen, Eric L.
dc.contributor.authorDeVerter, Trent A.
dc.contributor.authorOehlschlaeger, Matthew A.
dc.contributor.authorKukkadapu, Goutham
dc.contributor.authorSung, Chih-Jen
dc.contributor.authorAlrefae, Majed
dc.contributor.authorKhaled, Fathi
dc.contributor.authorFarooq, Aamir
dc.contributor.authorDirrenberger, Patricia
dc.contributor.authorGlaude, Pierre-Alexandre Glaude
dc.contributor.authorBattin-Leclerc, Frédérique
dc.contributor.authorSantner, Jeffrey
dc.contributor.authorJu, Yiguang
dc.contributor.authorHeld, Timothy
dc.contributor.authorHaas, Francis M.
dc.contributor.authorDryer, Frederick L.
dc.contributor.authorCurran, Henry J.
dc.date.accessioned2016-09-21T13:30:21Z
dc.date.issued2016-03-17
dc.identifier.citationZhou, Chong-Wen, Li, Yang, O'Connor, Eoin, Somers, Kieran P., Thion, Sébastien, Keesee, Charles, . . . Curran, Henry J. (2016). A comprehensive experimental and modeling study of isobutene oxidation. Combustion and Flame, 167, 353-379. doi: http://dx.doi.org/10.1016/j.combustflame.2016.01.021en_IE
dc.identifier.issn1556-2921
dc.identifier.urihttp://hdl.handle.net/10379/6030
dc.description.abstractIsobutene is an important intermediate in the pyrolysis and oxidation of higher-order branched alkanes, and it is also a component of commercial gasolines. To better understand its combustion characteristics, a series of ignition delay time (IDT) and laminar flame speed (LFS) measurements have been performed. In addition, flow reactor speciation data recorded for the pyrolysis and oxidation of isobutene is also reported. Predictions of an updated kinetic model described herein are compared with each of these data sets, as well as with existing jet-stirred reactor (JSR) species measurements.IDTs of isobutene oxidation were measured in four different shock tubes and in two rapid compression machines (RCMs) under conditions of relevance to practical combustors. The combination of shock tube and RCM data greatly expands the range of available validation data for isobutene oxidation models to pressures of 50 atm and temperatures in the range 666-1715 K. Isobutene flame speeds were measured experimentally at 1 atm and at unburned gas temperatures of 298-398 K over a wide range of equivalence ratios. For the flame speed results, there was good agreement between different facilities and the current model in the fuel-rich region. Ab initio chemical kinetics calculations were carried out to calculate rate constants for important reactions such as H-atom abstraction by hydroxyl and hydroperoxyl radicals and the decomposition of 2-methylallyl radicals.A comprehensive chemical kinetic mechanism has been developed to describe the combustion of isobutene and is validated by comparison to the presently considered experimental measurements. Important reactions, highlighted via flux and sensitivity analyses, include: (a) hydrogen atom abstraction from isobutene by hydroxyl and hydroperoxyl radicals, and molecular oxygen; (b) radical-radical recombination reactions, including 2-methylallyl radical self-recombination, the recombination of 2-methylallyl radicals with hydroperoxyl radicals; and the recombination of 2-methylallyl radicals with methyl radicals; (c) addition reactions, including hydrogen atom and hydroxyl radical addition to isobutene; and (d) 2-methylallyl radical decomposition reactions. The current mechanism accurately predicts the IDT and LFS measurements presented in this study, as well as the JSR and flow reactor speciation data already available in the literature.The differences in low-temperature chemistry between alkanes and alkenes are also highlighted. in this work. In normal alkanes, the fuel radical (R) over dot adds to molecular oxygen forming alkylperoxyl (R(O) over dot(2)) radicals followed by isomerization and chain branching reactions which promote low-temperature fuel reactivity. However, in alkenes, because of the relatively shallow well (similar to 20 kcal mol(-1)) for R(O) over dot(2) formation compared to similar to 35 kcal mol(-1) in alkanes, the (R) over dot+O-2 (sic) R(O) over dot(2) equilibrium lies more to the left favoring (R) over dot+O-2 rather than R(O) over dot(2) radical stabilization. Based on this work, and related studies of allylic systems, it is apparent that reactivity for alkene components at very low temperatures (1300 K), the reactivity is mainly governed by the competition between hydrogen abstractions by molecular oxygen and OH radicals. (C) 2016 The Combustion Institute. Published by Elsevier Inc. All rights reserved.en_IE
dc.description.sponsorshipThe work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Collaboration between NUI Galway and LRGP enters in the frame the COST Action CM1404.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherElsevieren_IE
dc.relation.ispartofCombustion And Flameen
dc.subjectIsobutene oxidationen_IE
dc.subjectShock tubeen_IE
dc.subjectRapid compression machineen_IE
dc.subjectChemical kineticsen_IE
dc.subjectFlame speeden_IE
dc.subjectAb initioen_IE
dc.subjectPressure rate rulesen_IE
dc.subjectPulse shock tubeen_IE
dc.subjectElevated pressuresen_IE
dc.subjectButene isomersen_IE
dc.subjectAbstraction reactionsen_IE
dc.subjectBurning velocitiesen_IE
dc.subjectRapid compressionen_IE
dc.subjectKinetic analysisen_IE
dc.subjectDimethyl etheren_IE
dc.subjectFlow reactorsen_IE
dc.titleA comprehensive experimental and modeling study of isobutene oxidationen_IE
dc.typeArticleen_IE
dc.date.updated2016-09-20T12:36:29Z
dc.identifier.doi10.1016/j.combustflame.2016.01.021
dc.local.publishedsourcehttp:dx.doi.org/10.1016/j.combustflame.2016.01.021en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|
dc.description.embargo2017-03-17
dc.internal.rssid11077958
dc.local.contactHenry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email: henry.curran@nuigalway.ie
dc.local.copyrightcheckedNo
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