Modelling Intercalation Kinetics of Polymer Silicate Nanocomposites


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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  1. 1.

    E.P. Giannelis, Adv. Mater. 8, p 29 (1996).

    CAS  Article  Google Scholar 

  2. 2.

    R.A. Vaia, K.D. Jandt, E.J. Kramer, and E.P. Giannelis, Macromolecules 28, p 808 (1995).

    Article  Google Scholar 

  3. 3.

    K. Kremer and G.S. Grest, J. Chem. Phys. 92, p. 5057 (1990).

    CAS  Article  Google Scholar 

  4. 4.

    J. Y. Lee, A. R. C. Baljon, R. F. Loring, and A. Z. Panagiotopoulos, J. Chem. Phys., 109, (1998)

  5. 5.

    J. Kärger and D.M. Ruthven, Diffusion in Zeolites, Wiley, New York, 1992.

    Google Scholar 

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Correspondence to J. Y. Lee.

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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).

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