期刊
CHEMISTRY OF MATERIALS
卷 12, 期 8, 页码 2161-2167出版社
AMER CHEMICAL SOC
DOI: 10.1021/cm990676x
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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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