MOLECULAR-DYNAMICS SIMULATIONS OF THE STRUCTURE AND ION DIFFUSION IN POLY(ETHYLENE OXIDE)

被引：23
|
作者：
LAASONEN, K
KLEIN, ML
机构：
来源：
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1995年 / 91卷 / 16期
关键词：
D O I：
10.1039/ft9959102633
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：
Crystalline poly(ethylene oxide) (PEG) and PEO-Nal (3:1) have been studied using molecular dynamics simulations at constant pressure with a flexible simulation box. The potentials employed have been shown to reproduce the experimental crystal parameters. Na+ and I- diffusion have also been investigated in both crystalline and amorphous PEO.
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页码：2633 / 2638
页数：6
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