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.
|Number of pages||6|
|Journal||Journal of the Chemical Society, Faraday Transactions|
|Publication status||Published - 1995|
|MoE publication type||A1 Journal article-refereed|