Lamellae and parking garage structures in amphiphilic homopolymer brushes with different grafting densities

This article is devoted to the study of polymer layers of amphiphilic homopolymers tightly grafted to a flat surface at the nodes of a square lattice. It was shown that, due to the amphiphilicity of monomer units containing groups with different affinities, in a selective solvent, such layers form lamellae perpendicular to the grafting surface. The period of the lamellae depends on the grafting density and the quality of the solvent. The results are presented in the form of a state diagram in variables "the energy of attraction of the side groups" (effective solvent quality) and "the distance between the grafting points" (inversely proportional to the square root of the grafting density). The diagram contains the regions of stability of lamellae with significantly different periods, and a transitional area with a parking garage structure. The diagram is constructed by calculating the layer-by-layer structure factor and the angle of inclination of the lamellae in the slice. The calculations were performed for different sizes of the simulation box, and the most commensurate size was determined by a special procedure for each grafting density. The results may be interesting not only to specialists in polymer science but also to all those who investigate the processes of self-organization and rearrangement in dense systems.