Molecular Dynamics Simulations Of Polymer Brushes

The Polymer has become a popular research topic in the field of soft matter, gaining attention from both chemistry and physics community. Polymer brush is an architecture which has been intensively researched in recent years, ranging from theoretical development to its synthesis. The variety of polymer brushes resulted by the architecture of polymers (linear, bottle-brush, star-like, etc.) attached to the substrate surface and the geometry of grafting surface (planar, cylindrical and spherical) leads to the diverseness of conformations of polymer brushes. Molecular dynamics simulation is an important tool to provide a calculation of statistical properties of the system and verify the prediction of theories. This review article would focus on works of molecular dynamics simulation related to linear polymer brush and bottle-brush polymer. Three research works on linear polymer brush are discussed, focusing on the linear brush in a good solvent, in varying solvent quality and polar linear brush respectively. For bottle-brush polymer, cases of stiff backbone and flexible backbone are introduced.