Molecular Dynamics in Condensed Phases

An understanding of chemical processes in condensed phases of matter at the molecular level is required to interpret experiments and guide the design of new materials. Professor Rossky and his group investigate the dynamic and structural features that govern the routes and rates of such chemical processes. Their projects use large-scale computer simulation at an atomistic level to obtain the desired molecular-level insights. Intimate interactions among and between molecules lead to both a complexity and a richness of phenomena in their target systems, which include supercritical solvents (with particular emphasis on environmentally responsible solvents and processes), nanomaterials, and biomaterials. A special project in the last area concerns the parallel simulation of hydrated proteins.