Fundamental theoretical studies of the behavior of fluids confined in disordered porous materials are being carried out. These studies have led to the prediction of new kinds of phase transitions involving the interaction of the confinement and wetting effects with the porous material microstructure. Professor Monson Research at the interface between detailed molecular theory and process reaction engineering is also under way in Prof. Westmoreland's group. Structures of molecules, free radicals, and transition states are found with ab initio electronic structure theories. With ab initio quantum chemistry, Prof. Westmoreland 's group located two transition states that explain the high-temperature reaction chemistry of C2H5 with O2.
Oxygen is in red, carbon in blue, and hydrogen in white.
The trans structure is favored energetically, but the barrier to reaction keeps either route from being important at low temperature, where the two species can simply combine and undergo peroxyl reactions. In Professor Vlachos' group, molecular simulations are exploited to study nucleation and growth from the homogeneous gas phase. Such phenomena are involved in the formation of fogs, soot, and zeolite nanoparticles, and they are central to the new technology of manufacturing nanoparticles. Molecular simulations are also used in conjunction with macroscopic models to develop first principles reactor simulators for process control at the molecular level. Professor Auerbach 's research group is focused on modeling catalysis and transport in nanoporous molecular sieves, such as zeolites and other aluminosilicates.