U.S.-U.K. Cooperative Research: Computer Simulation of Fluids With Restricted Flow Geometrics

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This three-year award supports U.S.-U.K. cooperative research in chemical engineering between Sohail Murad of the University of Illinois at Chicago and J.G. Powles of the University of Kent, United Kingdom. They propose to conduct a comprehensive study of the molecular and macroscopic behavior of fluids with restricted flow geometries, using computer simulation methods. They will examine well-defined geometries, such as slits and pores, and more irregular geometries, including random porous systems. The investigators' collaboration during the last six years has resulted in a novel technique that attaches a subset of molecules in the simulation to appropriate positions for obtaining any desired geometry. This technique will allow them to study the behavior of fluids as the boundary changes from impermeable to a permeable wall. The international aspects of this collaboration are significant. Both the U.S. and British investigators are expert in molecular dynamics and theory. The two groups will carry out independent molecular dynamics studies and numerical simulations. They will compare data and results. Their joint effort will allow rapid progress and advance our understanding of the molecular behavior of polar fluids such as ammonia and hydrogen chloride. Their research is of fundamental and practical interest to a wide variety of disciplines in materials science, chemsitry and biology, where permeable and semipermeable membranes and porous flow are encountered.