Abstract

Self-assembly is at the heart of many important processes, from biomolecular recognition to materials synthesis and design. In solution, molecular assembly generally involves more than direct solute-solute interactions and can be driven by the solvent. These solvent-mediated forces involve local short range interactions, such as hydrogen bonding in water, as well as long range electrostatic interactions like dipolar interactions. In this talk, I will discuss recent work on the theory and simulation of long range interactions in aqueous solutions. Our approach is rooted in local molecular field theory, which relies on a physically meaningful separation of short and long range interactions and models the averaged effects of long range interactions with effective fields. I will focus on using these ideas to analyze aqueous interfaces and ion-specific effects on protein adsorption to mineral surfaces. Then, I will conclude with a brief discussion of how to use these ideas to efficiently model long range interactions in molecular solutions.