Layered polymer hybrids or nanocomposites, especially those incorporating graphene, have attracted great interests due to their unique properties. However, molecular mechanism and dynamic of intercalation is still not fully understood. In this work we simulate the intercalation of single polymer chain into two pieces of layered structure particles, focusing on its structure and dynamics. By systematically tuning the polymer-particle interaction, temperature, chain length, organic modification, interlayer distance, our simulated results indicate that intermediate polymer-particle interaction, low polymer molecular weight, large interlayer distance enhance the intercalation kinetics, while the temperature has a negligible effect. However, the presence of intercalation surfactants promotes the chain intercalation into layered particles only when the interaction between polymer and surfactants becomes strong enough. The molecular structure first elongates and then contracts as the process of polymer intercalation. Meanwhile, the polymer bead density profiles indicate that polymer chains become ordered in the direction normal to the layered particles surface, and most polymer chain beads tend to adsorb in the interstice of layered particles. And the valleys (peaks) of the order parameter of chain segments correspond to the peaks (valleys) in the density profile in the direction normal to the layered particles surface. In order to uncover the mechanism of layered particles aggregation and formation of layered particles network, we examine the formation of �bridge chain� between layered particles. It is found that the polymer chain does not lie totally into a single layer, but crosses over from one layer to another. The number of �bridge chains� monotonically decreases with the increase of the polymer-particles interaction and interlayer distance, but increases with the polymer chain length. It is expected that the structural and dynamic characterization of single polymer chain intercalated into the layered particles could provide some fundamental understanding of the structure-property relation of polymer-layered particles nanocomposites.

Intercalation structure and dynamics of single polymer chain into layered structure particles: A molecular dynamics simulation study

245th National Meeting (2013)

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