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dc.contributor.authorZhang, Peng
dc.contributor.authorFilip, Sorin V.
dc.contributor.authorHetrick, Casey E.
dc.contributor.authorYang, Bin
dc.contributor.authorYee, Nathan Wa-Wai
dc.contributor.authorGreen Jr, William H
dc.date.accessioned2018-09-19T14:09:21Z
dc.date.available2018-09-19T14:09:21Z
dc.date.issued2018-01
dc.date.submitted2017-10
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.urihttp://hdl.handle.net/1721.1/118152
dc.description.abstractThis work presents kinetic modeling efforts to evaluate the anti-knock tendency of several substituted phenols if used as gasoline additives. They are p-cresol, m-cresol, o-cresol, 2,4-xylenol, 2-ethylphenol, and guaiacol. A detailed kinetic model was constructed to predict the ignition of blends of the phenols in n-butane with the help of reaction mechanism generator (RMG), an open-source software package. The resulting model, which has 1465 species and 27428 reactions, was validated against literature n-butane ignition data in the low-to-intermediate temperature range. To rank the anti-knock tendency of the additives, engine-like simulations were performed in a closed adiabatic homogenous batch reactor with a volume history derived from the pressure profile of a real research octane number (RON) engine test. The ignition timings of the additive blends were compared to that of primary reference fuels (PRFs) to quantitatively predict the anti-knock ability. The model predictions agree well with experimental determinations of the changes in RON induced by the additives. This study explains the chemical mechanism by which methyl-substituted phenols increase RON, and demonstrates how fundamental chemical kinetics can be used to evaluate practical fuel additive performance.en_US
dc.publisherRoyal Society of Chemistry (RSC)en_US
dc.relation.isversionofhttp://dx.doi.org/10.1039/C7CP07058Fen_US
dc.rightsCreative Commons Attribution 4.0 International Licenseen_US
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en_US
dc.sourceRoyal Society of Chemistryen_US
dc.titleModeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)en_US
dc.typeArticleen_US
dc.identifier.citationZhang, Peng et al. “Modeling Study of the Anti-Knock Tendency of Substituted Phenols as Additives: An Application of the Reaction Mechanism Generator (RMG).” Physical Chemistry Chemical Physics 20, 16 (2018): 10637–10649 © 2018 Royal Society of Chemistryen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemical Engineeringen_US
dc.contributor.mitauthorYee, Nathan Wa-Wai
dc.contributor.mitauthorGreen Jr, William H
dc.relation.journalPhysical Chemistry Chemical Physicsen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2018-09-19T12:51:37Z
dspace.orderedauthorsZhang, Peng; Yee, Nathan W.; Filip, Sorin V.; Hetrick, Casey E.; Yang, Bin; Green, William H.en_US
dspace.embargo.termsNen_US
dc.identifier.orcidhttps://orcid.org/0000-0003-2108-3004
dc.identifier.orcidhttps://orcid.org/0000-0003-2603-9694
mit.licensePUBLISHER_CCen_US


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