Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation

HY Yang and LX Wang and H Zhou and H Song and CL Wang and Q Ren and QM Fan, MOLECULAR SIMULATION, 47, 1282-1289 (2021).

DOI: 10.1080/08927022.2021.1967950

Molecular simulation methods were utilised to do research into reactive molecular dynamics in the early stage of naphthalene carbonisation. The structural properties and charge distribution of naphthalene were investigated by the quantum chemistry. The net charge distributed on alpha-position carbon atom was slightly more than that on beta-position carbon atom, and the reaction activity of alpha-position carbon atom was stronger. Reactive force field ReaxFF was used to simulate reactive molecular dynamics. Condensation, pyrolysis, rearrangement and hydrogen transfer reactions happened during the simulation. And the main reaction route in the early stage of naphthalene coking process was acquired. The formation of free radical was initiated by the intermolecular hydrogen transfer reaction rather than homolytic C-H bond dissociation. The reaction mechanism may provide theoretical guidance for the practical production of needle coke.

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