Lithium ion transport in a model of amorphous polyethylene oxide

P. T. Boinske, L. Curtiss, J. W. Halley, B. Lin, A. Sutjianto

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

We have made a molecular dynamics study of transport of a single lithium ion in a previously reported model of amorphous polyethylene oxide. New ab initio calculations of the interaction of the lithium ion with 1,2-dimethoxyethane and with dimethyl ether are reported which are used to determine force fields for the simulation. We report preliminary calculations of solvation energies and hopping barriers and a calculation of the ionic conductivity which is independent of any assumptions about the mechanism of ion transport. We also report some details of a study of transport of the trapped lithium ion on intermediate time and length scales.

Original languageEnglish (US)
Pages (from-to)385-402
Number of pages18
JournalJournal of Computer-Aided Materials Design
Volume3
Issue number1-3
DOIs
StatePublished - Jan 1 1996

Keywords

  • Batteries
  • Lithium
  • Polyethylene oxide
  • Transport

Fingerprint

Dive into the research topics of 'Lithium ion transport in a model of amorphous polyethylene oxide'. Together they form a unique fingerprint.

Cite this