Molecular Driving Forces in Templated Self-Assembly

Self-assembly is the autonomous organization of pre-existing components into patterns or structures. It is ubiquitous throughout nature and technology, from ordered aggregates of molecules to structures of the planetary scale. In the emerging field of nanoscience, molecular self-assembly provides a practical strategy for making ensembles of nanostructures. Even more importantly, countless examples of functional self-assembly exist in living cells. In this talk I will focus on studies of two fundamental molecular driving forces in templated self-assembly: hydrophobic effect and van der Waals forces. In the first part, I will explain how to apply molecular dynamics simulations to quantitatively determine the strength of hydrophobic associations between hydrocarbons in water. In the second part, I will introduce a generalized theory of van der Waals forces on a crystalline surface. The van der Waals interaction on a metallic substrate is shown to be anisotropic, which provides a driving force for orientational order of molecular assemblies.