(377a) Simulating Solvent Effects in Catalytic Systems

Many of the catalytic transformations involved in the conversion of chemicals and biomass-derived intermediates are carried out in solvents that can significantly influence the catalytic chemistry, the kinetics and the underlying mechanisms. Solvents can act to stabilize or destabilize reaction intermediates and transition states and, in some cases, they are intimately involved in co-catalyzing reactions. We will discuss methods to simulate solvent structure and its influence on the free energy for catalytic transformations that occur in the solution phase for mixed solvent systems, on metal surfaces as well as within nanoporous architectures.