Simulation of polymer melt intercalation in layered nanocomposites

Jae Youn Lee, Arlette R.C. Baljon, Roger F. Loring, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

76 Scopus citations


Polymer layered silicates form an important class of nanocomposite materials. These structures may be formed by annealing layered silicate particles, whose surfaces have been chemically modified to render them organophilic, with a polymer melt. During intercalation, polymer molecules leave the bulk melt and enter the galleries between the silicate layers. 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.

Original languageEnglish (US)
Pages (from-to)10321-10330
Number of pages10
JournalJournal of Chemical Physics
Issue number23
StatePublished - 1998

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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