Multiscale modeling and molecular dynamics characterization of surface effects in polymer thin films
Résumé
A multiscale model of polymeric thin films with surface effects is constructed and characterized by molecular dynamics simulations. For this purpose, a continuum model including surface elasticity energy (see e.g. [1]) is employed, whose surface coefficients are identified by MD simulations on slab models of linear monodisperse polyethylene thin films. Due to long-range effects in such materials, a procedure proposed in [2] is employed with different slab thickness to deduce the surface energy and the related elastic terms. The continuum equations are solved by a FEM discretization and compared to the full MD model.