Chemical Engineering Journal, Vol.74, No.1-2, 109-115, 1999
Molecular modeling of polymers at surfaces
This paper discusses the application of liquid state methods for the molecular modeling of polymeric liquids at solid surfaces. The techniques of integral equation theory, density functional theory, and computer simulation are described and used to investigate the density profiles of polymer melts at smooth surfaces. It is shown that an excellent description of the surface behaviour of polymers can be obtained with only modest computational effort. In particular, the density functional theory is in quantitative agreement with simulation results for a wide range of conditions.
Keywords:DENSITY-FUNCTIONAL THEORY;SLITLIKE PORES;CHAIN MOLECULES;EQUATION;FLUIDS;MELTS;LIQUIDS;SIMULATION;SYSTEMS;STATE