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Polar curved polycyclic aromatic hydrocarbons in soot formation

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cam.issuedOnline2018-06-19
dc.contributor.authorMartin, JW
dc.contributor.authorBowal, K
dc.contributor.authorMenon, A
dc.contributor.authorSlavchov, RI
dc.contributor.authorAkroyd, J
dc.contributor.authorMosbach, S
dc.contributor.authorKraft, M
dc.contributor.orcidMartin, JW [0000-0002-7514-4549]
dc.contributor.orcidKraft, M [0000-0002-4293-8924]
dc.date.accessioned2018-10-18T10:21:59Z
dc.date.available2018-10-18T10:21:59Z
dc.date.issued2019
dc.description.abstract© 2018 The Combustion Institute. In this paper, we consider the impact of polar curved polycyclic aromatic hydrocarbons (cPAH) on the process of soot formation by employing electronic structure calculations to determine the earliest onset of curvature integration and the binding energy of curved homodimers. The earliest (smallest size) onset of curvature integration was found to be a six ring PAH with at least one pentagonal ring. The σ bonding in the presence of pentagons led to curvature, however, the π bonding strongly favored a planar geometry delaying the onset of curvature and therefore the induction of a flexoelectric dipole moment. The binding energies of cPAH dimers were found to be of similar magnitude to flat PAH containing one or two pentagons, with an alignment of the dipole moments vectors. For the more curved structures, steric effects reduced the dispersion interactions to significantly reduce the interaction energy compared with flat PAH. Homogeneous nucleation of cPAH at flame temperatures then appears unlikely, however, significant interactions are expected between chemi-ions and polar cPAH molecules suggesting heterogeneous nucleation should be explored.
dc.description.sponsorshipThis project is supported by the National Research Foundation (NRF), Prime Minister’s Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme.
dc.identifier.doi10.17863/CAM.31513
dc.identifier.eissn1873-2704
dc.identifier.issn1540-7489
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/284142
dc.language.isoeng
dc.publisherElsevier BV
dc.publisher.urlhttp://dx.doi.org/10.1016/j.proci.2018.05.046
dc.subjectCurved polycyclic aromatic hydrocarbons
dc.subjectFlexoelectric dipole
dc.subjectSoot formation
dc.subjectCombustion
dc.subjectDimers
dc.titlePolar curved polycyclic aromatic hydrocarbons in soot formation
dc.typeArticle
dcterms.dateAccepted2018-05-21
prism.endingPage1123
prism.issueIdentifier1
prism.publicationDate2019
prism.publicationNameProceedings of the Combustion Institute
prism.startingPage1117
prism.volume37
pubs.funder-project-idNational Research Foundation Singapore (via Cambridge Centre for Advanced Research and Education in Singapore (CARES)) (unknown)
rioxxterms.licenseref.startdate2019-01-01
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.typeJournal Article/Review
rioxxterms.versionAM
rioxxterms.versionofrecord10.1016/j.proci.2018.05.046

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