Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid-soft-matter...

A method based on "small-deformation mechanical response" has been developed to locally resolve the Poisson's ratio via molecular dynamics simulations. The approach can be used for simple and composite materials to characterize systems with two or more continuous phases in the framework of periodic boundary conditions. The proposed technique represents a simple method to obtain a local mechanical description of complex systems. A polystyrene bulk, a silica bulk, and a polystyrene-silica heterogeneous composite material have been characterized under imposed strain. The results show the effects of local material inhomogeneities which are present in the glassy material and in the composite system. The Poisson's ratio spatial profiles for silica, the polystyrene bulk, and in the interphase region between the soft polymer bulk and the hard surface have also been calculated. The obtained local mechanical description can be employed in micromechanical models developed to predict the overall mechanical properties of multicomponent materials.