(543a) Synergistic Integration of Coarse-Grained Models, PRISM Theory, and Molecular Simulations for Design and Characterization of Macromolecular Materials

The Jayaraman research group members’ expertise lies in development of coarse-grained models and computational approaches involving liquid state theory, molecular simulation, and machine learning for designing and characterizing macromolecular materials. Specifically, in this talk, I will present a few examples from my group’s recent work that demonstrate how we use these computational approaches together with experimental results from collaborators to obtain molecular-level insight into structure and phase behavior in polymer nanocomposites and solutions.