Lithium ion transport in a model of amorphous polyethylene oxide

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

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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
Issue number1-3
StatePublished - 1996


  • Batteries
  • Lithium
  • Polyethylene oxide
  • Transport


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