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dc.contributor.authorSelvaraj, Prabhu
dc.contributor.authorArias, Paul G.
dc.contributor.authorLee, Bok Jik
dc.contributor.authorIm, Hong G.
dc.contributor.authorWang, Yu
dc.contributor.authorGao, Yang
dc.contributor.authorPark, Sungwoo
dc.contributor.authorSarathy, Mani
dc.contributor.authorLu, Tianfeng
dc.contributor.authorChung, Suk Ho
dc.date.accessioned2015-12-06T08:40:30Z
dc.date.available2015-12-06T08:40:30Z
dc.date.issued2015-11-05
dc.identifier.citationA computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbons 2015 Combustion and Flame
dc.identifier.issn00102180
dc.identifier.doi10.1016/j.combustflame.2015.10.017
dc.identifier.urihttp://hdl.handle.net/10754/583274
dc.description.abstractAn updated reduced gas-phase kinetic mechanism was developed and integrated with aerosol models to predict soot formation characteristics in ethylene nonpremixed and premixed flames. A primary objective is to investigate the sensitivity of the soot formation to various chemical pathways for large polycyclic aromatic hydrocarbons (PAH). The gas-phase chemical mechanism adopted the KAUST-Aramco PAH Mech 1.0, which utilized the AramcoMech 1.3 for gas-phase reactions validated for up to C2 fuels. In addition, PAH species up to coronene (C24H12 or A7) were included to describe the detailed formation pathways of soot precursors. In this study, the detailed chemical mechanism was reduced from 397 to 99 species using directed relation graph with expert knowledge (DRG-X) and sensitivity analysis. The method of moments with interpolative closure (MOMIC) was employed for the soot aerosol model. Counterflow nonpremixed flames at low strain rate sooting conditions were considered, for which the sensitivity of soot formation characteristics to different nucleation pathways were investigated. Premixed flame experiment data at different equivalence ratios were also used for validation. The findings show that higher PAH concentrations result in a higher soot nucleation rate, and that the total soot volume and average size of the particles are predicted in good agreement with experimental results. Subsequently, the effects of different pathways, with respect to pyrene- or coronene-based nucleation models, on the net soot formation rate were analyzed. It was found that the nucleation processes (i.e., soot inception) are sensitive to the choice of PAH precursors, and consideration of higher PAH species beyond pyrene is critical for accurate prediction of the overall soot formation.
dc.language.isoen
dc.publisherElsevier BV
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S001021801500365X
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Combustion and Flame. 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 Combustion and Flame, 5 November 2015. DOI: 10.1016/j.combustflame.2015.10.017
dc.subjectSoot model
dc.subjectLaminar flames
dc.subjectMethod of moments
dc.subjectReduced mechanism
dc.subjectPolycyclic aromatic hydrocarbon
dc.titleA computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbons
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentCombustion and Laser Diagnostics Laboratory
dc.contributor.departmentCombustion and Pyrolysis Chemistry (CPC) Group
dc.contributor.departmentComputational Reacting Flow Laboratory (CRFL)
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalCombustion and Flame
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Mechanical Engineering, University of Connecticut, Storrs, CT06269, USA
dc.contributor.institutionSchool of Automotive Engineering, Wuhan University of Technology, Wuhan 430070, P.R. China
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personSelvaraj, Prabhu
kaust.personArias, Paul G.
kaust.personLee, Bok Jik
kaust.personIm, Hong G.
kaust.personPark, Sungwoo
kaust.personSarathy, Mani
kaust.personChung, Suk Ho
refterms.dateFOA2017-11-05T00:00:00Z
dc.date.published-online2015-11-05
dc.date.published-print2016-01


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