Abstract
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 language | English (US) |
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Pages (from-to) | 2161-2167 |
Number of pages | 7 |
Journal | Chemistry of Materials |
Volume | 12 |
Issue number | 8 |
DOIs | |
State | Published - Jan 1 2000 |
All Science Journal Classification (ASJC) codes
- General Chemistry
- General Chemical Engineering
- Materials Chemistry