期刊
JOURNAL OF CHEMICAL PHYSICS
卷 147, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5000534
关键词
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资金
- NSF Grant [1462980]
- China Scholarship Council
- Center for Combustion Energy at Tsinghua University
- ARCHER under the EPSRC project UK Consortium on Mesoscale Engineering Sciences (UKCOMES) [EP/L00030X/1]
- Major Programmes of the National Science Foundation of China [51390493, 91441120]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1462980] Funding Source: National Science Foundation
- Engineering and Physical Sciences Research Council [EP/L00030X/1] Funding Source: researchfish
- EPSRC [EP/L00030X/1] Funding Source: UKRI
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. (C) 2017 Author(s).
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