Self-assembly of Bottlebrush Block Polymers at Surfaces using Coarse-grained Molecular Dynamics Simulations

Self-assembly of block polymers on surfaces is used to engineer nanostructured materials for electronics, optics, sensing, and chemical separation applications. Past experimental, theoretical, and computational work has extensively focused on the self-assembly of block copolymers with linear architecture, and relatively fewer studies have established the polymer physics underlying self-assembly of non-linear architectures such as bottlebrushes. In this talk, I will present our coarse-grained molecular dynamics simulation study aimed at understanding structure (i.e., chain conformations, assembled morphologies) and thermodynamics (i.e., interactions between monomers vs. interactions with surface) of solutions of amphiphilic bottlebrush block polymers near surfaces. We establish the role of bottlebrush side chain length and side chain grafting density on the backbone on the behavior of amphiphilic bottlebrush block polymers near surfaces.