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Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons

Mao, Q; Ren, Y; Luo, KH; van Duin, ACT; (2017) Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons. Journal of Chemical Physics , 147 (24) , Article 244305. 10.1063/1.5000534. Green open access

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Abstract

Physical dimerization of polycyclic aromatic hydrocarbons (PAHs) has been investigated via molecular dynamics (MD) simulation with the ReaxFF reactive force field that is developed to bridge the gap between the quantum mechanism and classical MD. Dynamics and kinetics of homo-molecular PAH collision under different temperatures, impact parameters, and orientations are studied at an atomic level, which is of great value to understand and model the PAH dimerization. In the collision process, the enhancement factors of homo-molecular dimerizations are quantified and found to be larger at lower temperatures or with smaller PAH instead of size independent. Within the capture radius, the lifetime of the formed PAH dimer decreases as the impact parameter increases. Temperature and PAH characteristic dependent forward and reverse rate constants of homo-molecular PAH dimerization are derived from MD simulations, on the basis of which a reversible model is developed. This model can predict the tendency of PAH dimerization as validated by pyrene dimerization experiments [H. Sabbah et al., J. Phys. Chem. Lett. 1(19), 2962 (2010)]. Results from this study indicate that the physical dimerization cannot be an important source under the typical flame temperatures and PAH concentrations, which implies a more significant role played by the chemical route.

Type: Article
Title: Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.5000534
Publisher version: http://doi.org/10.1063/1.5000534
Language: English
Additional information: © 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/1.5000534
UCL classification: UCL
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: https://discovery.ucl.ac.uk/id/eprint/10041226
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