ABSTRACT Proposal No: CTS-9701470 Proposal Type: CAREER Principal Investigator: Edward J. Maginn Affiliation: University of Notre Dame This CAREER grant is awarded through the Interfacial, Transport and Separations Program of the Chemical and Transport Systems Division. The Principal Investigator is Dr. Edward J. Maginn of the University of Notre Dame. A research program will be developed that utilizes molecular simulations and theory in tandem with laboratory experiments to rationally design molecular sieve membranes for separation and catalytic applications. The program will demonstrate that molecular modeling can be used effectively as a screening tool which reduces the number of experiments required in searching for optimal material performance and operating conditions and as an interpretive tool that enables researchers to better explain experimental results and develop predictive models. The application of molecular design principles; to engineering problems is crucial in the industries served by chemical engineering. Society increasingly demands products having very specific properties and compositions. This is most easily seen in the burgeoning pharmaceutical, specialty chemicals and advanced materials industries. Society also demands that the processes which make these products have minimal environmental impact. To meet these needs, the discipline of chemical engineering must respond by developing molecular design and engineering capabilities that enable precise control over material properties and manufacturing processes. This can only come from understanding the way micro and mesoscopic variables, which can now be tailored, affect macroscopic performance. The work proposed seeks to provide educational and research capabilities that can be used to meet this growing need.