Show simple item record

dc.contributor.authorAtef, Nour
dc.contributor.authorKukkadapu, Goutham
dc.contributor.authorMohamed, Samah Y.
dc.contributor.authorAl Rashidi, Mariam J.
dc.contributor.authorAl Rashidi, Mariam
dc.contributor.authorBanyon, Colin
dc.contributor.authorMehl, Marco
dc.contributor.authorHeufer, Karl Alexander
dc.contributor.authorNasir, Ehson F.
dc.contributor.authorAlfazazi, A.
dc.contributor.authorDas, Apurba K.
dc.contributor.authorWestbrook, Charles K.
dc.contributor.authorPitz, William J.
dc.contributor.authorLu, Tianfeng
dc.contributor.authorFarooq, Aamir
dc.contributor.authorSung, Chih-Jen
dc.contributor.authorCurran, Henry J.
dc.contributor.authorSarathy, S. Mani
dc.date.accessioned2017-10-06T08:52:45Z
dc.date.issued2017-02-05
dc.identifier.citationAtef, N,Kukkadapu, G,Mohamed, SY,Al Rashidi, M,Banyon, C,Mehl, M,Heufer, KA,Nasir, EF,Alfazazi, A,Das, AK,Westbrook, CK,Pitz, WJ,Lu, TF,Farooq, A,Sun, CJ,Curran, HJ,Sarathy, SM (2017) 'A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics'. Combustion And Flame, 178 :111-134. doi: https://doi.org/10.1016/j.combustflame.2016.12.029en_IE
dc.identifier.issn1556-2921
dc.identifier.urihttp://hdl.handle.net/10379/6872
dc.description.abstractIso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (OOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632-1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry. (C) 2016 The Combustion Institute. Published by Elsevier Inc. All rights reserved.en_IE
dc.description.sponsorshipThe presented work was supported by Saudi Aramco under the FUELCOM program and by the King Abdullah University of Science and Technology (KAUST) with competitive research funding given to the Clean Combustion Research Center (CCRC). The work at UCONN was supported by the National Science Foundation under Grant No. CBET-1402231. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherElsevieren_IE
dc.relation.ispartofCombustion And Flameen
dc.subjectIso-Octaneen_IE
dc.subjectCombustion kineticsen_IE
dc.subjectThermodynamicsen_IE
dc.subjectGaucheen_IE
dc.subjectAlternative isomerisationen_IE
dc.subjectRAPID COMPRESSION MACHINEen_IE
dc.subjectLAMINAR BURNING VELOCITIESen_IE
dc.subjectISO-OCTANE/AIR MIXTURESen_IE
dc.subjectSHOCK-TUBE MEASUREMENTSen_IE
dc.subjectIGNITION DELAY-TIMEen_IE
dc.subjectPRESSURE RATE RULESen_IE
dc.subjectN-HEPTANEen_IE
dc.subjectELEVATED PRESSURESen_IE
dc.subjectRADICAL REACTIONen_IE
dc.subjectPENTANE ISOMERSen_IE
dc.subjectChemistryen_IE
dc.titleA comprehensive iso-octane combustion model with improved thermochemistry and chemical kineticsen_IE
dc.typeArticleen_IE
dc.date.updated2017-10-02T14:59:01Z
dc.identifier.doi10.1016/j.combustflame.2016.12.029
dc.local.publishedsourcehttp://dx.doi.org/10.1016/j.combustflame.2016.12.029en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|
dc.description.embargo2019-02-05
dc.internal.rssid12504067
dc.local.contactHenry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email: henry.curran@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionACCEPTED
nui.item.downloads62


Files in this item

Attribution-NonCommercial-NoDerivs 3.0 Ireland
This item is available under the Attribution-NonCommercial-NoDerivs 3.0 Ireland. No item may be reproduced for commercial purposes. Please refer to the publisher's URL where this is made available, or to notes contained in the item itself. Other terms may apply.

The following license files are associated with this item:

Thumbnail

This item appears in the following Collection(s)

Show simple item record