Polymer layered silicates form an important class of nanocomposite materials. During their formation by melt intercalation, polymer molecules from a bulk fluid move into the galleries of layered silicates. An essential feature of this process is the flow of macromolecules from a bulk fluid to a confined environment. To model this phenomenon, we have performed molecular dynamics simulations of the flow of polymer molecules from a bulk melt into a rectangular slit. The simulations are consistent with a diffusive description of the transport, and show qualitative agreement with time-dependent x-ray diffraction measurements of intercalation kinetics in layered nanocomposites.
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Lee, J.Y., Baljon, A.R.C., Loring, R.F. et al. Modelling Intercalation Kinetics of Polymer Silicate Nanocomposites. MRS Online Proceedings Library 543, 131–135 (1998). https://doi.org/10.1557/PROC-543-131