Modeling and Simulation of Polymeric Nanocomposite Processing

Abstract

As a consequence of its large surface area to volume ratio, the embedment of nano-particles in polymers leads to large interface area and hence considerable interphase volume region between the nanoparticles and the polymer. The resulting bulk properties in the context of nano-particle filled polymers therefore differ from the use of conventional particle reinforcement. While the mechanical, electrical and other solid state physical properties of polymer nanocomposites can be easily obtained due to the static nature of the molecular and continuum modeling, the same cannot be said so for the case of polymer nanocomposite processing due to the dynamic flow nature inherent in the latter. This chapter lays down the common rules adopted in modeling of polymer nanocomposite processing. Beginning from the various interatomic and intermolecular potential energy functions that are indispensable for molecular modeling, the chapter presents two major approaches for molecular modeling of polymer flow. Recent results arising from the use of molecular modeling is then summarized with emphasis on the glass transition temperature and the rheological properties of the polymer melt with the presence of nano-scale fillers. The chapter concludes with the advantages of molecular modeling techniques for understanding the nanoparticle-filled polymer in the context of flow processing.