ABSTRACT CTS-9733268 Randall Q. Snurr/ Northwestern U. This grant is awarded through the Interfacial, Transport and Separations Program of the Chemical and Transport Systems Division. The principal investigator is Dr. Randall Snurr at Northwestern University. The objectives of the project are (1) to develop a research and educational program in the area of applied molecular modeling for engineering design (2) to use molecular modeling together with experiment to determine the role of molecular segregation in adsorption thermodynamics and transport in molecular sieves. The elucidation of molecular segregation in adsorbed systems is a focus of the research effort, and molecular simulation will be used to determine why segregation occurs and how it affects diffusion and adsorption characteristics in zeolites. The educational plans address the development of graduate courses, the development of short modules introducing molecular concepts to the undergraduate curriculum and providing continuing education opportunities on molecular modeling and computational chemistry. The chemical process industries face several challenges in tailoring products and processes to meet the demands for improved economics and environmental friendliness. These challenges require design at the molecular level for the next generation of materials for chemical separations and reaction. Molecular modeling is a tool that can deliver an understanding of molecular-level phenomena and the link between microscopic and macroscopic properties. The molecular understanding provided by modeling can lead to new and improved chemical processes.
