(63d) Unraveling Mechanisms of Assembly and Transport with Coarse-Graining and Accelerated Sampling

Soft materials, encompassing (but not limited to) polymers, colloids, and liquid crystals, are fascinating systems where molecular interactions often conspire to create new phases and emergent properties. Novel applications in protective coatings, adhesives, drug delivery, membrane separations, and energy storage have benefitted from extensive modeling and characterization of molecular-level effects using computer simulations. This involves the calculation of emergent morphologies, thermodynamic properties, and transport coefficients and benefits from well-designed simulation strategies that aid in uncovering their underlying molecular mechanisms. I will present an overview of recent efforts within my group to apply multiple levels of modeling, from coarse-grained to atomistic, to understand assembly and transport in polymer-based materials using advanced sampling algorithms. Additionally, some outlook on the role of molecular simulations and advanced sampling in the modern context of new materials engineering and characterization will be discussed.