ICERM Topical Workshop: Bridging Scales in Computational Polymer Chemistry
Many important advances in material and biomedical science will come from controlling the chemical properties and nanoscale morphology of polymer mixtures. Predicting the longtime continuum-level properties of such complex systems poses a canonical computational challenge due to the disparate length and time scales separating the molecular description from the macroscopic behavior, particularly the evolution of morphology. This workshop focuses on four overlapping approaches to bridging this gap: Accelerated Molecular Methods, Coarse-Graining of Molecular Dynamics, Computational Approaches to Self-Consistent Mean Field, and Coupled Molecular and Continuum-Variational models. The goal is to spur the development of hybrid computational methods with the capacity to identify and characterize the rare events and the driving forces which steer the systems towards equilibrium, and connect the burgeoning growth in parallel-computation techniques for particle-based systems with recently developed classes of continuum models.