Our research centers on the use of molecular modeling and
simulation to address problems relevant to energy and the environment. Specifically, we use computational quantum
chemistry, molecular dynamics, and Monte Carlo methods to predict thermodynamic
and kinetic properties of solvent-based reaction and separation systems. Current work focuses on the heterogeneous
catalysis in supercritical fluids for green chemistry and fuels, and ionic
liquids for extractions, separations, and electrochemical phenomena.
Research Areas: thermodynamics, statistical mechanics,
catalysis and reaction engineering, supercritical fluids, ionic liquids,
molecular modeling and simulation, mechanistic modeling, fuels and energy,
green chemistry