We present a novel simulation technique for modeling the nano and micro scale behaviors of plastic flow and fracture around crack tips of polymer nanocomposites. A coarse-grained elastic network model (ENM) simply represents the interations between polymer chains as linear spring connections. Normal mode analysis based on the proposed elastic model indicates the energetically favorable deformation of the strucure. Iterative simulations in 2-D and 3-D models have been performed. Using ENM, the computational cost is significantly lower than that of conventional molecular dynamics (MD) simulations. This advantage in time enables us to simulate a variety of combinatorial scenarios associated with the characteristics of the polymer nanocomposites such as filler’s size, densiy, degree of dispersion and interface strength. Thus our theoretical and computational approach will not only elucidate the molecular mechanisms of the polymer nanocomposites, but also suggest the strategy to improve those stiffness and toughness.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 2
Published: May 8, 2005
Pages: 557 - 560
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation