A molecular dynamics study of the influence of ionic charge distribution on the dynamics of a molten salt

被引：17

作者：

Li, Hualin ^{[1
]}

Kobrak, Mark N. ^{[1
]}

机构：

[1] CUNY, Grad Ctr, Brooklyn Coll, Dept Chem, Brooklyn, NY 11210 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 19期

关键词：

diffusion; molecular dynamics method; LIQUIDS; IMIDAZOLIUM; POTENTIALS; SIMULATION; DIFFUSION; DENSITY; MELTS;

D O I：

10.1063/1.3263129

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 distribution of charge in an ion of a fused salt is known to be an important determinant of liquid dynamics. However, the details of this relationship remain poorly understood. We present the results of molecular dynamics simulations on a model molten salt system and show that changes in the distribution of ionic charge can have a profound effect on liquid dynamics. In particular, we observe complex relationships between the distribution of charge, the rate of ionic rotation, and the translational diffusion of ions in the liquid.

引用

页数：7

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