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dc.contributor.authorLeon, Gen
dc.contributor.authorEaves, Nen
dc.contributor.authorAkroyd, Jethroen
dc.contributor.authorMosbach, Sebastianen
dc.contributor.authorKraft, Markusen
dc.date.accessioned2019-07-25T23:30:14Z
dc.date.available2019-07-25T23:30:14Z
dc.date.issued2019-11-01en
dc.identifier.issn0010-2180
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/294910
dc.description.abstractThis paper develops a new methodology to calculate the process rates in a kinetic Monte Carlo (KMC) model of polycyclic aromatic hydrocarbon (PAH) growth. The methodology uses a combination of the steady-state and partial-equilibrium approximations. It shows good agreement with the results from simulations using a detailed chemical mechanism under conditions relevant to flames (temperatures between 1000 and 2500 K, equivalence ratios between 0.5 and 10). The new methodology is used to calculate the rate of different stochastic processes in KMC simulations of PAH growth of premixed ethylene-oxygen flames. The resulting rates are only a function of temperature and the main gas-phase species present in the flame environment. The results of the KMC model are shown to be consistent with the concentrations of species calculated using a well-established mechanism for the growth of small PAH species.
dc.publisherElsevier BV
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleA new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growthen
dc.typeArticle
prism.endingPage143
prism.publicationDate2019en
prism.publicationNameCombustion and Flameen
prism.startingPage133
prism.volume209en
dc.identifier.doi10.17863/CAM.41998
dcterms.dateAccepted2019-07-15en
rioxxterms.versionofrecord10.1016/j.combustflame.2019.07.032en
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2019-11-01en
dc.contributor.orcidAkroyd, Jethro [0000-0002-2143-8656]
dc.contributor.orcidMosbach, Sebastian [0000-0001-7018-9433]
dc.contributor.orcidKraft, Markus [0000-0002-4293-8924]
dc.identifier.eissn1556-2921
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idNational Research Foundation Singapore (via Cambridge Centre for Advanced Research and Education in Singapore (CARES)) (unknown)
pubs.funder-project-idEuropean Commission Horizon 2020 (H2020) Societal Challenges (724145)
cam.orpheus.successThu Jan 30 10:42:58 GMT 2020 - Embargo updated*
rioxxterms.freetoread.startdate2020-11-01


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Attribution-NonCommercial-NoDerivatives 4.0 International
Except where otherwise noted, this item's licence is described as Attribution-NonCommercial-NoDerivatives 4.0 International