Computer simulation studies of PEO/layer silicate nanocomposites

Monte Carlo and molecular dynamics computer simulations are used to explore the atomic scale structure and dynamics of intercalated PEO/montmorillonit e 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 extend ed interlayer structures traditionally suggested. The cations primarily res ide 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.