Simulation of polymer melt intercalation in layered nanocomposites

Polymer layered silicates form an important class of nanocomposite material s. These structures may be formed by annealing layered silicate particles, whose surfaces have been chemically modified to render them organophilic, w ith a polymer melt. During intercalation, polymer molecules leave the bulk melt and enter the galleries between the silicate layers. An essential feat ure of this process is the flow of macromolecules from a bulk fluid to a co nfined environment. To model this phenomenon, we have performed molecular-d ynamics simulations of the flow of polymer molecules from a bulk melt into a rectangular slit. The simulations are consistent with a diffusive descrip tion of the transport, and show qualitative agreement with time-dependent x -ray diffraction measurements of intercalation kinetics in layered nanocomp osites. (C) 1998 American Institute of Physics. [S0021-9606(98)70247-8].