Computer simulation of the mechanical properties of amorphous polymer nanostructures

The mechanical properties of polymeric nanostructures have been investigated by means of Monte Carlo and molecular dynamics simulations. A continuum mechanics model was applied to determine an apparent modulus for such structures from results of virtual deformation simulations. A recently proposed method based on strain fluctuations was also used to calculate the elasticity tensor for the structures. The effect of size on the apparent modulus of ultra-small structures was 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 anisotropic.