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.
K. Laasonen and M. L. Klein, J. Chem. Soc., Faraday Trans., 1995, 91, 2633 DOI: 10.1039/FT9959102633
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