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.
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Hackett et al. (2000) studied this question.