Structural effect on the dielectric constant of hydrocarbon liquids: A molecular dynamics study using the Drude polarizable force field

Abstract

We investigated the dielectric properties of three hydrocarbon liquids (benzene, diphenylmethane, and c-hexane) using molecular dynamics simulations with a newly developed polarizable force field [DREIDING-UT(D)]. The calculated dielectric constants agree well with the experimental ones. The difference 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. Molecular dynamics simulations using a new polarizable force field were employed to study the dielectric properties of three hydrocarbon liquids: benzene, diphenylmethane, and c-hexane. The calculated dielectric constants matched well with experimental ones. The difference in dielectric constant between diphenylmethane and benzene was attributed to the difference in liquid structure, while the difference between c-hexane and benzene was mainly due to differences in atomic polarizability.