Computer simulation of polymers in thin layers. II. Structure of polymer melt layers consisting of end-to-wall grafted chains

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Abstract
The cooperative motion algorithm is applied to simulate static properties of a polymer melt confined between two parallel walls, where the melt consists of linear chains which are grafted by one end to one wall. The results characterizing the structure of layers, as well as the conformation and orientation of chains, are obtained for systems with various chain lengths (N=40, 80, and 160) and various grafting densities (σ=0.25 and 0.5). They are compared with respective characteristics of such layers predicted by the self‐consistent‐field (SCF) theory. A good agreement between the simulated results and the theoretical predictions is observed, especially for longer chains and higher grafting densities, i.e., for the situation closer to that assumed in the theory. The origin of small quantitative differences between simulated and theoretical results is discussed.