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 21 条
[1]   TETRAHEDRAL COORDINATION OF ZN IONS IN MOLTEN ZINC HALIDES [J].
ALLEN, DA ;
HOWE, RA ;
WOOD, ND ;
HOWELLS, WS .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (07) :5071-5076
[2]  
Allen M. P., 1996, COMPUTER SIMULATION
[3]   STRUCTURE AND GLASS TRANSITION THERMODYNAMICS OF LIQUID ZINC CHLORIDE FROM FAR-INFRARED, RAMAN, AND PROBE ION ELECTRONIC AND VIBRATIONAL SPECTRA [J].
ANGELL, CA ;
WONG, J .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (05) :2053-&
[4]   Monte Carlo and reverse Monte Carlo simulations on molten zinc chloride [J].
Bassen, A ;
Lemke, A ;
Bertagnolli, H .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (07) :1445-1454
[5]  
Berne B. J., 2000, DYNAMIC LIGHT SCATTE
[6]   THE STRUCTURE OF MOLTEN ZINC-CHLORIDE [J].
BIGGIN, S ;
ENDERBY, JE .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1981, 14 (22) :3129-3136
[7]  
Binks D.J., 1994, COMPUTATIONAL MODELI
[8]   Induced-dipole contributions to the conductivity and dielectric response of molten ZnCl2 [J].
Gray-Weale, A ;
Madden, PA ;
Wilson, M .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (16) :6782-6787
[9]  
Hansen J.-P., 2013, Theory of Simple Liquids
[10]   IMPROVED RIGID ION MODEL OF MOLTEN ZINC-CHLORIDE [J].
KUMTA, PN ;
DEYMIER, PA ;
RISBUD, SH .
PHYSICA B, 1988, 153 (1-3) :85-92
123