A review of computational studies of bottlebrush polymers

Bottlebrush polymers (BBPs) are a class of grafted polymers, which have attracted much attention due to their wide range of novel applications. The properties of these grafted polymers can be easily tuned by changing architectural parameters like grafting density and the degree of polymerization of the side chains and backbone. Moreover, environmental factors like solvent quality, temperature, pH, etc. can tremendously affect the BBPs' conformations and thus their properties. Consequently, a considerable number of experimental and computational studies have been conducted to investigate the conformations of BBPs under various circumstances. Computational approaches including particle-based and field-theory-based methods have been widely implemented in recent decades to study BBPs. This paper reviews articles that investigate BBPs in solution, on surface and in the melt states using computational methods. In addition to neutral BBPs, properties of bottlebrush polyelectrolytes, stimuli-responsive polymers and the factors affecting their conformations are discussed. Finally, we discuss the computational studies on self-assembly of BBPs and the factors determining resulting morphologies of the self-assembled structures.