Molecular dynamics simulations of the structure and ion diffusion in poly(ethylene oxide)
- 1 January 1995
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 91 (16) , 2633-2638
- https://doi.org/10.1039/ft9959102633
Abstract
Crystalline poly(ethylene oxide)(PEO) 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.Keywords
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