Mechanical properties of solids and nanoscopic structures via molecular simulations

The mechanical properties of polymeric nanostructures and crystalline thin films have been investigated by means of Monte Carlo and molecular dynamics simulations. Simulations methods for calculating the bulk and local elastic constants are presented. The effect of size and free interfaces on the apparent modulus of ultra-small structures is explored. Our results indicate that, for a given system at a specified temperature, the modulus of a small structure can be significantly smaller than that of the bulk material. Furthermore, in small systems the elastic constants are shown to become highly anisotropic and inhomogeneous.