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Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions

Mao, Q; Hou, D; Luo, KH; You, X; (2018) Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions. The Journal of Physical Chemistry A , 122 (44) pp. 8701-8708. 10.1021/acs.jpca.8b07102. Green open access

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Abstract

This work presents a dynamic and kinetic study on the dimerization of polycyclic aromatic hydrocarbon (PAH) molecules and radicals under flame conditions using reactive force field (ReaxFF) molecular dynamics (MD) simulations. The accuracy of the ReaxFF force field is evaluated through comparing with quantum chemistry (QC) calculations of the barrier heights and species concentrations of PAHs reacting with H and OH radicals. A series of homobinary collisions between PAH molecules/radicals are performed to reveal the influence of temperature, molecular size, PAH composition, and the number of radical sites on the dynamics and kinetics of PAH dimerization. Instead of directly forming the strong covalent bonds, the majority of the binary collisions between PAH radicals are bound with weak intermolecular interactions. Effects of oxygen on PAH radical dimerization are also investigated, which indicates that the oxygenated PAH radicals are less likely to contribute to soot nucleation. In addition, the temperature, PAH characteristic, and radical site dependent collision efficiency for PAH radical–radical combinations is extracted from this study.

Type: Article
Title: Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpca.8b07102
Publisher version: http://dx.doi.org/10.1021/acs.jpca.8b07102
Language: English
Additional information: © 2018 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License (https://creativecommons.org/licenses/by/4.0/).
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Mechanical Engineering
URI: http://discovery.ucl.ac.uk/id/eprint/10061430
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