Molecular modeling of polymers at surfaces

This paper discusses the application of liquid state methods for the molecu lar modeling of polymeric liquids at solid surfaces. The techniques of inte gral equation theory, density functional theory, and computer simulation ar e described and used to investigate the density profiles of polymer melts a t smooth surfaces. It is shown that an excellent description of the surface behaviour of polymers can be obtained with only modest computational effor t. In particular, the density functional theory is in quantitative agreemen t with simulation results for a wide range of conditions. (C) 1999 Elsevier Science S.A. All rights reserved.