Coarse Grain Molecular Dynamics Simulations of the Deformation of Polymer Nanocomposites

Nanoscopic dispersions of inorganic nanoparticles in a polymer have been shown to enhance many aspects of the material’s performance. Coarse grain molecular dynamics simulations have been used to examine the deformation behavior of these systems. A bead-spring model was used to represent polymer chains and the inorganic layered-silicate phase. The influence of the strength of the interface between the polymer and the layered silicate on the deformation behavior of the nanocomposite has been examined. A weak interface leads to failure between silicate sheets, while for a strong interface, failure occurs in bulk regions of polymer well removed from the silicate. The structure of the deformed material differs from that seen in deformation of the neat polymer.