Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion
H Hirai, CHEMICAL PHYSICS, 548, 111225 (2021).
Molecular dynamics simulations are conducted to study the initial formation mechanism of polycyclic aromatic hydrocarbon (PAH) in n-hexane and cyclohexane combustion using the ReaxFF reactive force field method and adaptive hyperdynamics method (accelerated molecular dynamics method). The results of the simulations on the fuel-rich conditions indicate that the first 5- or 6-membered ring is formed via entanglement of chain molecules which are formed during the pyrolysis and combustion process. And larger PAHs are generated by repeating attachment and entanglement of these chain molecules.
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