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dc.contributor.authorLokachari, Nitin
dc.contributor.authorPanigrahy, Snehasish
dc.contributor.authorKukkadapu, Goutham
dc.contributor.authorGihun, Kim
dc.contributor.authorVasu, Subith S.
dc.contributor.authorPitz, William J.
dc.contributor.authorCurran, Henry J.
dc.date.accessioned2021-01-08T12:32:35Z
dc.date.available2021-01-08T12:32:35Z
dc.date.issued2020-09-06
dc.identifier.citationLokachari, Nitin, Panigrahy, Snehasish, Kukkadapu, Goutham, Kim, Gihun, Vasu, Subith S., Pitz, William J., & Curran, Henry J. (2020). The influence of iso-butene kinetics on the reactivity of di-isobutylene and iso-octane. Combustion and Flame, 222, 186-195. doi:https://doi.org/10.1016/j.combustflame.2020.08.007en_IE
dc.identifier.issn0010-2180
dc.identifier.urihttp://hdl.handle.net/10379/16439
dc.description.abstractThe continuous development of a core C-0 - C-4 kinetic mechanism generally involves updating it using reliable kinetics and thermodynamics and may also involve the inclusion of missing reaction pathways to improve the integrity, prediction accuracy and applicability of the mechanism over a wider range of combustion relevant conditions. Accurate kinetic descriptions of the core mechanism can have a substantial influence on accurate predictions of higher hydrocarbon combustion models as the consumption of these larger species rely heavily on the core mechanism. This study is motivated by a severe under prediction in the reactivity of the high temperature experimental targets of di-isobutylene (DIB), an important component used in surrogate fuel formulations. It is worth noting that isobutene (iC(4)H(8)) laminar burning velocities are also severely under-predicted in the recent publication of Zhou et al. [1], which is regarded as a critical fragment formed in the decomposition of DIB, that dictates its fate. We discuss the latest developments to the isobutene kinetics and illustrate the influence that these updates have on the oxidation of higher order hydrocarbons, such as DIB and iso-octane (iC 8H 18). Improving the kinetic accuracy of the C-0 - C-4 core mechanism improved not only the iC 4 H 8 predictions but also the predictions of higher hydrocarbons which hierarchically rely on it, for instance, the peak flame speeds for specific cases of iso-octane, iso-butene and di-isobutylene have improved by 3, 6, 12 cm s(-1), respectively. In addition, the new iC(4)H(8) model is in excellent agreement with the new laminar burning velocity measurements taken in this study at 1 atm and 428 K. The contribution of the new iC(4)H(8) kinetics alone for the improvement in the LBV predictions is significant, in particular the (C)over dot(3)H(5-)t +(C)over dotH(3) = i(C)over dot(4)H(7) +(H)over dot and i(C)over dot(4)H(8) = i(C)over dot(4)H(7) + (C)over dot reactions are very sensitive at high temperatures. In addition, the new isobutene model is in very good agreement with experimental ignition delay times and species profiles measured during pyrolysis and oxidation conditions. (C) 2020 The Author(s). Published by Elsevier Inc. on behalf of The Combustion Institute.en_IE
dc.description.sponsorshipThe authors at NUI Galway recognize funding support from Science Foundation Ireland (SFI) via their Principal Investigator Program through project number 15/IA/3177. UCF's effort is based upon work supported by the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE) under Award Number DE-EE0007984 (Co-Optima). This work at LLNL was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 as part of the Co-Optimization of Fuels & Engines (Co-Optima) project sponsored by the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies and Vehicle Technologies Offices.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherElsevieren_IE
dc.relation.ispartofCombustion And Flameen
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Ireland
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/3.0/ie/
dc.subjectCombustion kineticsen_IE
dc.subjectIso-buteneen_IE
dc.subjectDi-isobutyleneen_IE
dc.subjectIso-octaneen_IE
dc.subjectLaminar burning velocityen_IE
dc.subjectIGNITION DELAY-TIMEen_IE
dc.subjectSHOCK-TUBEen_IE
dc.subjectREACTION-MECHANISMen_IE
dc.subjectALLYL RADICALSen_IE
dc.subjectTEMPERATUREen_IE
dc.subjectCOMBUSTIONen_IE
dc.subjectRECOMBINATIONen_IE
dc.subjectOXIDATIONen_IE
dc.subjectGASOLINEen_IE
dc.subjectFUELen_IE
dc.titleThe influence of iso-butene kinetics on the reactivity of di-isobutylene and iso-octaneen_IE
dc.typeArticleen_IE
dc.date.updated2021-01-07T10:56:21Z
dc.identifier.doi10.1016/j.combustflame.2020.08.007
dc.local.publishedsourcehttps://doi.org/10.1016/j.combustflame.2020.08.007en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funderScience Foundation Irelanden_IE
dc.internal.rssid24196767
dc.local.contactHenry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email: henry.curran@nuigalway.ie
dc.local.copyrightcheckedYes
dc.local.versionACCEPTED
dcterms.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/15/IA/3177/IE/Combustion Chemistry for Sustainable Fuel Utilization/en_IE
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