A theory of electrical conductivity of molten salt

被引:18
作者
Koishi, T
Kawase, S
Tamaki, S
机构
[1] RIKEN, Inst Phys & Chem Res, Adv Comp Ctr, Computat Sci Div, Wako, Saitama 3510198, Japan
[2] Niigata Univ, Fac Med, Sch Hlth & Sci, Niigata 9518581, Japan
[3] Niigata Univ, Fac Sci, Dept Phys, Niigata 9502181, Japan
关键词
Computer simulation - Correlation methods - Electric conductivity of liquids - Friction - Functions - Halogen compounds - Microscopic examination - Molecular dynamics - Numerical analysis - Sodium chloride;
D O I
10.1063/1.1436476
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 electrical conductivity of molten salt has been theoretically investigated starting from the linear response theory in view of a microscopic point. The velocity correlation functions in molten salt are expressed in terms of pair potentials and pair distribution functions in detail. Using these functions and generalized Langevin equations for the cation and anion of molten salt, the unified relations among the conductivity coefficients are obtained. In particular, it is shown that the ratio of partial conductivities, sigma(+)/sigma(-), is equal to the inverse mass ratio, m(-)/m(+). The friction constant of this molten salt is also expressed in terms of the pair potential and pair distribution function, by using the fluctuation dissipation theorem for random fluctuating force. Numerical results for molten alkali halides are presented and they are, more or less, the same order as the experimental results and computational ones. (C) 2002 American Institute of Physics.
引用
收藏
页码:3018 / 3026
页数:9
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