| Comparison Of Methods Of Calculation Of Mechanical Properties Of Free Standing Films Of Amorphous Polymers | ||
| Rohit Malshe, Chemical and Biological engineering, University of Wisconsin Madison, 1415 Engineering Drive,, Madison, WI 53706 Non equilibrium molecular dynamics simulations are used to determine the time dependent mechanical properties of mono-disperse amorphous polymeric films confined between walls. In this study we compare the results of a SLLOD algorithm, which involves Lees-Edwards periodic boundary conditions (LEPBC) with those obtained when strains are imparted on confined nanostructures by coarse grained walls. In this study we have demonstrated the importance of physical boundaries in determination of the mechanical properties. With the inclusion of walls and by imparting the shear strains with the walls, we have found that the mechanical properties of polymers have a high spatial dependence in finite size geometries. The parts of the structures near the walls are stiffer whereas the parts in the vicinity of the free surfaces are weaker. Extended Abstract Status: Not Uploaded | ||