Molecular dynamics simulations of the structure and ion diffusion in poly(ethylene oxide)

Kari Laasonen*, Michael L. Klein

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

25 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2633-2638
Number of pages6
JournalJournal of the Chemical Society, Faraday Transactions
Volume91
Issue number16
DOIs
Publication statusPublished - 1995
MoE publication typeA1 Journal article-refereed

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