Computational and Experimental
Molecular Dynamics
in Solution

Overview:

Research in the Maroncelli group involves studies designed to help build a fundamental understanding of solvation and how it affects chemical reactions taking place in solution.  While these topics have been of perennial interest in chemistry over much of the past century, the molecular-level understanding of solution-phase reactions is only just now beginning to rival that achieved for gas-phase reactions.  What has slowed progress (relative to that enjoyed in the gas phase) is the fact that in solution, even a nominally unimolecular reaction actually involves interactions with tens to hundreds of solvent molecules.  The disorder inherent to the liquid environment and the rapidity of molecular-level events makes it difficult to describe the effect of these myriad interactions in a simple and accurate way.  However, our understanding of solution-phase dynamics has increased dramatically in the last decade as a result of advances in ultrafast laser technology and by the use of more and more sophisticated computer simulations, which enable molecular-level interpretations of the observed dynamics.   Our group takes advantage of both of these techniques in order to study a variety of problems in solution phase dynamics.