Computer simulations of a polymer melt in contact with a solid surface

A. DE VIRGILIIS; A. MILCHEV; V. G. ROSTIASHVILI; TH. VILGIS

Frankfurt am Main

Simposio; 2nd. Annual Meeting - SPP 1369 Project "Polymer-Solid Contacts"; 2010

DFG

A polymer melt made of linear, non-entangled chains is studied by means of molecular dynamics simulations of a bead-spring model. The system is put in contact with a solid wall consisting of a layer of atoms occupying the sites of a triangular lattice. This wall exerts an attractive potential on everymonomer in such a way that a polymer film limited by the wall on the  bottom and a free interface on the top is equilibrated.Structural and dynamical properties of the polymer film are obtained, as a function of the distance to the wall, z. Profiles for the monomer and center of mass densities, radius of gyration (both parallel and perpendicular), and bond length and orientation are described. Also the pair correlation functions are described across the film. Finally the dependence of the monomer and chain mobilities on z is presented, that shows a strong influence of the wall potential.