The structural and dynamical properties of ZnCl2 melt -: a molecular dynamics simulation study

被引：5
|
作者：
Huang, SP
Yoshida, F
Wang, WC
机构：
[1] Beijing Univ Chem Technol, Coll Chem Engn, Lab Mol & Mat Simulat, Beijing 100029, Peoples R China
[2] Shiga Univ Med Sci, Dept Phys, Shiga 5202192, Japan
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2004年 / 115卷 / 2-3期
基金：
中国国家自然科学基金;
关键词：
molecular dynamics simulation; ZnCl2; melt; polarization effects;
D O I：
10.1016/j.molliq.2004.02.045
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The shell-model computer simulation is performed to study polarization effects of ions in structural properties of molten ZnCl2. Experimental results of partial structure factors as well as self-difftision coefficients are well reproduced by a suitable choice of potential parameters. By using the same parameters, time-correlation functions of charge and mass current are evaluated. Discussion is given about broad bands in the infrared absorption spectra, and longitudinal (or transverse) and acoustic (or optic) modes in excitation spectra, with varying core charges of the Cl ion. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：81 / 88
页数：8
相关论文
共 50 条
  • [21] Molecular dynamics simulation of dynamical properties of InSb
    Costa, SC
    Pizani, PS
    Rino, JP
    PHYSICAL REVIEW B, 2003, 68 (07):
  • [22] Calculation of phase diagrams for the FeCl2, PbCl2, and ZnCl2 binary systems by using molecular dynamics simulation
    Won-Gap Seo
    Hiroyuki Matsuura
    Fumitaka Tsukihashi
    Metallurgical and Materials Transactions B, 2006, 37 : 239 - 251
  • [23] Calculation of phase diagrams for the FeCl2, PbCl2, and ZnCl2 binary systems by using molecular dynamics simulation
    Seo, WG
    Matsuura, H
    Tsukihashi, F
    METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 2006, 37 (02): : 239 - 251
  • [24] DYNAMICS OF PROTONS IN WATER AND AQUEOUS ZNCL2 SOLUTIONS
    BELLISSENTFUNEL, MC
    KAHN, R
    DIANOUX, AJ
    FONTANA, MP
    MAISANO, G
    MIGLIARDO, P
    WANDERLINGH, F
    JOURNAL DE PHYSIQUE, 1984, 45 (NC-7): : 143 - 149
  • [25] Electronic structure and lattice dynamics of the α-Zncl2 crystal
    Basalaev, Yu. M.
    Marinova, S. A.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2015, 56 (05) : 823 - 828
  • [26] Structural and dynamical properties of alpha-CuI: A molecular dynamics study
    Ihata, K
    Okazaki, H
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (07) : 1477 - 1492
  • [27] Electronic structure and lattice dynamics of the α-Zncl2 crystal
    Yu. M. Basalaev
    S. A. Marinova
    Journal of Structural Chemistry, 2015, 56 : 823 - 828
  • [28] Local Structural Features and Microscopic Dynamics of a Nickel Melt: Experimental Study and Molecular Dynamics Simulation
    Khusnutdinoff, R. M.
    Khairullina, R. R.
    Beltyukov, A. L.
    Sterkhova, I. V.
    Suslov, A. A.
    Ladyanov, V. I.
    Mokshin, A. V.
    HIGH TEMPERATURE, 2023, 61 (02) : 200 - 205
  • [29] Local Structural Features and Microscopic Dynamics of a Nickel Melt: Experimental Study and Molecular Dynamics Simulation
    R. M. Khusnutdinoff
    R. R. Khairullina
    A. L. Beltyukov
    I. V. Sterkhova
    A. A. Suslov
    V. I. Ladyanov
    A. V. Mokshin
    High Temperature, 2023, 61 : 200 - 205
  • [30] Influence of ZnCl2 concentration on the structural and optical properties of electrochemically deposited nanostructured ZnO
    Lovchinov, Konstantin
    Marinov, Georgi
    Petrov, Miroslav
    Tyutyundzhiev, Nikolay
    Babeva, Tsvetanka
    APPLIED SURFACE SCIENCE, 2018, 456 : 69 - 74
12345