A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth
dc.contributor.author | Leon, G | |
dc.contributor.author | Eaves, N | |
dc.contributor.author | Akroyd, J | |
dc.contributor.author | Mosbach, S | |
dc.contributor.author | Kraft, M | |
dc.date.accessioned | 2019-07-25T23:30:14Z | |
dc.date.available | 2019-07-25T23:30:14Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 0010-2180 | |
dc.identifier.uri | https://www.repository.cam.ac.uk/handle/1810/294910 | |
dc.description.abstract | This 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.publisher | Elsevier BV | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.title | A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth | |
dc.type | Article | |
prism.endingPage | 143 | |
prism.publicationDate | 2019 | |
prism.publicationName | Combustion and Flame | |
prism.startingPage | 133 | |
prism.volume | 209 | |
dc.identifier.doi | 10.17863/CAM.41998 | |
dcterms.dateAccepted | 2019-07-15 | |
rioxxterms.versionofrecord | 10.1016/j.combustflame.2019.07.032 | |
rioxxterms.version | AM | |
rioxxterms.licenseref.uri | http://www.rioxx.net/licenses/all-rights-reserved | |
rioxxterms.licenseref.startdate | 2019-11-01 | |
dc.contributor.orcid | Akroyd, Jethro [0000-0002-2143-8656] | |
dc.contributor.orcid | Mosbach, Sebastian [0000-0001-7018-9433] | |
dc.contributor.orcid | Kraft, Markus [0000-0002-4293-8924] | |
dc.identifier.eissn | 1556-2921 | |
rioxxterms.type | Journal Article/Review | |
pubs.funder-project-id | National Research Foundation Singapore (via Cambridge Centre for Advanced Research and Education in Singapore (CARES)) (unknown) | |
pubs.funder-project-id | European Commission Horizon 2020 (H2020) Societal Challenges (724145) | |
cam.orpheus.success | Thu Jan 30 10:42:58 GMT 2020 - Embargo updated | |
rioxxterms.freetoread.startdate | 2020-11-01 |
Files in this item
This item appears in the following Collection(s)
-
Cambridge University Research Outputs
Research outputs of the University of Cambridge