Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes

Polymer brushes have witnessed extensive utilization and progress, driven by their distinct attributes in surface modification, tethered group functionality, and tailored interactions at the nanoscale, enabling them for various scientific and industrial applications of coatings, sensors, switchable/responsive materials, nanolithography, and lab-on-a-chips. Despite the wealth of experimental investigations into polymer brushes, this review primarily focuses on computational studies of antifouling polymer brushes with a strong emphasis on achieving a molecular-level understanding and structurally designing antifouling polymer brushes. Computational exploration covers three realms of thermotical models, molecular simulations, and machine-learning approaches to elucidate the intricate relationship between composition, structure, and properties concerning polymer brushes in the context of nanotribology, surface hydration, and packing conformation. Upon acknowledging the challenges currently faced, we extend our perspectives toward future research directions by delineating potential avenues and unexplored territories. Our overarching objective is to advance our foundational comprehension and practical utilization of polymer brushes for antifouling applications, leveraging the synergy between computational methods and materials design to drive innovation in this crucial field.