(383e) Charting the Design Space of Chemically-Heterogeneous Surfaces That Manipulate Water-Mediated Interactions

Water-mediated interactions constitute fundamental driving forces in a profound range of synthetic and natural materials. While such interactions have now been studied extensively at a theoretical level for well-defined surface chemistries (e.g., ideal hydrophobes, simple ions, model colloids, self-assembled monolayers, etc.), the picture for highly heterogeneous solutes and surfaces that present multiple chemistries and interaction types remains far from well-understood. In this talk, I discuss the application of molecular simulations that are coupled to optimization & machine-learning algorithms to systematically characterize and design within the enormous space of chemically heterogeneous surfaces. Our work specifically addresses surfaces that systematically manipulate both solute affinity and transport properties to suggest design principles for next-generation water purification membranes.