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
相关论文
共 50 条
  • [1] CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field
    Kognole, Abhishek A.
    Lee, Jumin
    Park, Sang-Jun
    Jo, Sunhwan
    Chatterjee, Payal
    Lemkul, Justin A.
    Huang, Jing
    MacKerell, Alexander D., Jr.
    Im, Wonpil
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2022, 43 (05) : 359 - 375
  • [2] Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks
    Huang, Jing
    Lemkul, Justin A.
    Eastman, Peter K.
    MacKerell, Alexander D., Jr.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 39 (21) : 1682 - 1689
  • [3] Steered Molecular Dynamics Simulations of Inner-Ear Cadherins using the Drude Polarizable Force Field
    Narui, Yoshie
    Velez-Cortes, Florencia
    Johnson, Zachary
    Sotomayor, Marcos
    BIOPHYSICAL JOURNAL, 2016, 110 (03) : 177A - 177A
  • [4] Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids
    Li, Hui
    Chowdhary, Janamejaya
    Huang, Lei
    He, Xibing
    MacKerell, Alexander D., Jr.
    Roux, Benoit
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4535 - 4552
  • [5] Polarizable force-field based on drude oscillators: Molecular dynamics simulation and parametrization
    Lamoureux, G
    Roux, B
    BIOPHYSICAL JOURNAL, 2001, 80 (01) : 328A - 328A
  • [6] Frequency-dependent Local Field Factors in Dielectric Liquids by a Polarizable Force Field and Molecular Dynamics Simulations
    Davari, Nazanin
    Haghdani, Shokouh
    Astrand, Per-Olof
    INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 2015, 1702
  • [7] Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
    Borodin, Oleg
    JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (33): : 11463 - 11478
  • [8] A Polarizable Force Field of Dipalmitoylphosphatidylcholine Based on the Classical Drude Model for Molecular Dynamics Simulations of Lipids
    Chowdhary, Janamejaya
    Harder, Edward
    Lopes, Pedro E. M.
    Huang, Lei
    MacKerell, Alexander D., Jr.
    Roux, Benoit
    JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (31): : 9142 - 9160
  • [9] Towards a polarizable force field for molecular liquids
    Chelli, R
    Righini, R
    Califano, S
    Procacci, P
    JOURNAL OF MOLECULAR LIQUIDS, 2002, 96-7 : 87 - 100
  • [10] Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
    Lin, Fang-Yu
    Lopes, Pedro E. M.
    Harder, Edward
    Roux, Benoit
    MacKerell, Alexander D., Jr.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2018, 58 (05) : 993 - 1004
12345