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 the simplest of solutes with well-defined chemistries (e.g., ideal hydrophobes, simple ions, model colloids, 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 algorithms to systematically explore and characterize the enormous space of chemically heterogeneous surfaces, particularly ones that balance hydrophobic and hydrophilic content. Our recent work addresses surfaces that systematically manipulate both solute affinity and transport properties, the latter including equilibrium (diffusive) as well as non-equilibrium (convective) behavior.