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Journal of Non-Newtonian Fluid Mechanics, Vol.181, 1-10, 2012
Computational model for Brownian dynamics simulation of polymer/clay nanocomposites under flow
A Brownian dynamics (BD) simulation model is proposed for simulating the behavior of polymer/clay nanocomposites under flows. In this model, polymer/clay nanocomposites are described by dispersion systems of disk-like particles in polymer melt. The particles are represented by oblate spheroids that interact with each other via the Gay-Berne potential, and the polymer melts are modeled using a reversible network model, in which polymer networks are represented by a set of FENE dumbbells having two states, active and dangling. The particle-bead and the bead-bead interactions are also considered. In the present study, BD simulations for the shear flow of this system was conducted to investigate the orientation behavior of disk-like particles and the effect of polymers on the particle orientation. The numerical results indicate that the disk-like particles are well aligned in flows and that the active/dangling transition of dumbbells affects the orientation behavior of the particles. Furthermore, it is found that the degree of particle orientation is higher when the intensity of entanglement of polymers U-0(.) is stronger because polymers with larger U-0(.) tend to be more aligned in the flow direction and affect the particle motion behavior. (C) 2012 Elsevier B.V. All rights reserved.
Keywords:Polymer/clay nanocomposites;Brownian dynamics simulation;Gay-Berne potential;Reversible network model;Shear flow