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

被引：0

作者：

Sasaki, Kohei ^{[1
]}

Yamashita, Takefumi ^{[1
,2
]}

机构：

[1] Univ Tokyo, Res Ctr Adv Sci & Technol, Lab Syst Biol & Med, 4-6-1 Komaba,Meguro Ku, Tokyo 1538904, Japan

[2] Hoshi Univ, Sch Pharm & Pharmaceut Sci, Dept Phys Chem, 2-4-41 Ebara,Shinagawa Ku, Tokyo 1538904, Japan

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2023年 / 96卷 / 11期

关键词：

Dielectric constant; Molecular dynamics; Drude model; RHO-T DATA; OSCILLATORS; SIMULATION; VISCOSITY; HYDRATION; NONPOLAR; DENSITY; MODEL; WATER;

D O I：

10.1246/bcsj.20230100

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1258 / 1261

页数：4

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