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.
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页数：7
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