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dc.contributor.authorKukkadapu, Goutham
dc.contributor.authorKang, Dongil
dc.contributor.authorWagnon, Scott W.
dc.contributor.authorZhang, Kuiwen
dc.contributor.authorMehl, Marco
dc.contributor.authorMonge Palacios, Manuel
dc.contributor.authorWang, Heng
dc.contributor.authorGoldsborough, S. Scott
dc.contributor.authorWestbrook, Charles K.
dc.contributor.authorPitz, William J.
dc.date.accessioned2019-02-27T06:10:46Z
dc.date.available2019-02-27T06:10:46Z
dc.date.issued2018-10-24
dc.identifier.citationKukkadapu G, Kang D, Wagnon SW, Zhang K, Mehl M, et al. (2019) Kinetic modeling study of surrogate components for gasoline, jet and diesel fuels: C7-C11 methylated aromatics. Proceedings of the Combustion Institute 37: 521–529. Available: http://dx.doi.org/10.1016/j.proci.2018.08.016.
dc.identifier.issn1540-7489
dc.identifier.doi10.1016/j.proci.2018.08.016
dc.identifier.urihttp://hdl.handle.net/10754/631181
dc.description.abstractKinetic mechanisms for aromatics are needed to successfully simulate the autoignition of transportation fuels using the surrogate fuel approach. An aromatic detailed kinetic mechanism that describes kinetics of C7-C11 methylated aromatics, including toluene, o-xylene, p-xylene, 1,2,4-trimethylbenzene, 1,3,5, trimethylbenzene and ?methylnaphthalene has been developed in the current study. The kinetic mechanism was built hierarchically using similar set of reaction pathways and reaction rate rules. In the mechanism developed, special emphasis is put on describing the detailed low-temperature ignition chemistry of o-xylene and 1,2,4-trimethylbenzene and, to our knowledge, this is the first attempt to do so in a detailed kinetic mechanism. In addition to kinetic modeling, new experimental data were acquired for toluene, o-xylene, and 1,2,4-trimethylbenzene using a rapid compression machine at low-to-intermediate temperatures and engine relevant pressures. In addition, the mechanism has been compared against data sets from the literature covering ignition delay times, flame speeds, and speciation profiles measured in a jet-stirred reactor and flow reactor. Good agreement is observed between the mechanism predictions and the experimental data. Kinetic analysis demonstrated the importance of including the low temperature chemistry of the benzylperoxy radicals to accurately capture the ignition propensity of o-xylene and 1,2,4-trimethylbenzene at low-to-intermediate temperatures and high pressures. The kinetic mechanism developed in the current study can be used for surrogate modeling of gasoline, jet and diesel fuels.
dc.description.sponsorshipThe work at LLNL was performed under the auspices of the U.S. Department of Energy (DOE), Contract DE-AC52-07NA27344 and was conducted as part of the Co-Optimization of Fuels & Engines (Co-Optima) project sponsored by the DOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies and Vehicle Technologies Offices. The work at ANL is performed under Contract DE-AC02-06CH11357.
dc.publisherElsevier BV
dc.relation.urlhttps://www.sciencedirect.com/science/article/pii/S1540748918305583
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Proceedings of the Combustion Institute. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Proceedings of the Combustion Institute, [37, 1, (2018-10-24)] DOI: 10.1016/j.proci.2018.08.016 . © 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectAromatics
dc.subjectSurrogates
dc.subjectToluene
dc.subjectTrimethylbenzenes
dc.subjectXylenes
dc.titleKinetic modeling study of surrogate components for gasoline, jet and diesel fuels: C7-C11 methylated aromatics
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalProceedings of the Combustion Institute
dc.eprint.versionPost-print
dc.contributor.institutionLawrence Livermore National Laboratory, 7000 East Avenue, Livermore, CA, 94551, , United States
dc.contributor.institutionArgonne National Laboratory, Argonne, IL, 60439, , United States
kaust.personMonge Palacios, Manuel
kaust.personWang, Heng
dc.date.published-online2018-10-24
dc.date.published-print2019


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