Self‐assembling of chain molecules in low dimensions: A Monte Carlo study

Abstract

AbstractWe studied the self‐assembling of linear chain molecules in insoluble monolayers due to attractive interactions. We used lattice Monte Carlo simulations in a two‐dimensional system. The molecules consist of segments occupying adjacent lattice sites. The head segments are confined to move along a line whereas the chain segments can arrange in a plane above the heads. Only one interaction parameter is applied. At high densities and small interaction energy the system shows percolation behavior. At moderate and small densities it can be characterized by a monotonous cluster size distribution. Self‐assembling occurs at small densities for strong attractive interactions. The corresponding cluster size distributions indicate preferred cluster sizes which depend upon density and interaction strength. With increasing density the clusters grow. The internal cluster structure depends on the cluster size and the interaction parameter. The clusters tend to minimize their total energy. Molecules at cluster margins contribute less to the cluster energy and are mainly disordered. They cause that the cluster properties strongly depend on the cluster size. Large clusters only have minimum energy if the molecules in the cluster are in stretched‐out conformation. With decreasing interaction strength the clusters get disordered thereby producing less energy‐minimized domain boundaries.