A computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbons

Handle URI:
http://hdl.handle.net/10754/583274
Title:
A computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbons
Authors:
Selvaraj, Prabhu; Arias, Paul G.; Lee, Bok Jik; Im, Hong G. ( 0000-0001-7080-1266 ) ; Wang, Yu; Gao, Yang; Park, Sungwoo ( 0000-0002-2800-1908 ) ; Sarathy, Mani ( 0000-0002-3975-6206 ) ; Lu, Tianfeng; Chung, Suk-Ho ( 0000-0001-8782-312X )
Abstract:
An 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.
KAUST Department:
Clean Combustion Research Center
Citation:
A computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbons 2015 Combustion and Flame
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
5-Nov-2015
DOI:
10.1016/j.combustflame.2015.10.017
Type:
Article
ISSN:
00102180
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S001021801500365X
Appears in Collections:
Articles; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorSelvaraj, Prabhuen
dc.contributor.authorArias, Paul G.en
dc.contributor.authorLee, Bok Jiken
dc.contributor.authorIm, Hong G.en
dc.contributor.authorWang, Yuen
dc.contributor.authorGao, Yangen
dc.contributor.authorPark, Sungwooen
dc.contributor.authorSarathy, Manien
dc.contributor.authorLu, Tianfengen
dc.contributor.authorChung, Suk-Hoen
dc.date.accessioned2015-12-06T08:40:30Zen
dc.date.available2015-12-06T08:40:30Zen
dc.date.issued2015-11-05en
dc.identifier.citationA computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbons 2015 Combustion and Flameen
dc.identifier.issn00102180en
dc.identifier.doi10.1016/j.combustflame.2015.10.017en
dc.identifier.urihttp://hdl.handle.net/10754/583274en
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.en
dc.language.isoenen
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S001021801500365Xen
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.2015.10.017en
dc.subjectSoot modelen
dc.subjectLaminar flamesen
dc.subjectMethod of momentsen
dc.subjectReduced mechanismen
dc.subjectPolycyclic aromatic hydrocarbonen
dc.titleA computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbonsen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.identifier.journalCombustion and Flameen
dc.eprint.versionPost-printen
dc.contributor.institutionDepartment of Mechanical Engineering, University of Connecticut, Storrs, CT06269, USAen
dc.contributor.institutionSchool of Automotive Engineering, Wuhan University of Technology, Wuhan 430070, P.R. Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSelvaraj, Prabhuen
kaust.authorArias, Paul G.en
kaust.authorLee, Bok Jiken
kaust.authorIm, Hong G.en
kaust.authorPark, Sungwooen
kaust.authorSarathy, Manien
kaust.authorChung, Suk-Hoen
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