Computer simulation studies of PEO/layer silicate nanocomposites

E. Hackett, E. Manias, E. P. Giannelis

Research output: Contribution to journalArticlepeer-review

223 Scopus citations


Monte Carlo and molecular dynamics computer simulations are used to explore the atomic scale structure and dynamics of intercalated PEO/montmorillonite nanocomposites. Particular attention is paid to the configuration of the polymer within these confined spaces. A layered, but disordered and liquid-like, structure is observed, in contrast to the all-trans or helical extended interlayer structures traditionally suggested. The cations primarily reside near the silicate surface. Molecular dynamics simulations also provide information on the interlayer mobility of Li+ ions, which is related to the ionic conductivity in polymer electrolyte nanocomposites.

Original languageEnglish (US)
Pages (from-to)2161-2167
Number of pages7
JournalChemistry of Materials
Issue number8
StatePublished - Jan 1 2000

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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