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
收藏
页码：1258 / 1261
页数：4
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