Structural Effect on the Dielectric Constant of Hydrocarbon Liquids: A Molecular Dynamics Study Using the Drude Polarizable Force Field

K Sasaki and T Yamashita, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 96, 1258-1261 (2023).

DOI: 10.1246/bcsj.20230100

We investigated the dielectric properties of three hydro-carbon liquids (benzene, diphenylmethane, and c-hexane) using molecular dynamics simulations with a newly developed polar-izable force field DREIDING- UT(D). The calculated dielec-tric constants agree well with the experimental ones. The differ-ence in dielectric constant between liquid diphenylmethane and benzene was due to the difference in liquid structure, whereas the difference in dielectric constant between liquid c-hexane and benzene was mainly due to the difference in atomic polarizability.

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