This award will support continued collaboration between Dr. Keith Gubbins, Cornell University, and Professor John S. Rowlinson, Physical Chemistry Laboratory, Oxford University, England. The objective of the research is to study the behavior of fluids in micropores at the molecular level, using the methods of statistical mechanics and computer simulation. This collaboration grew out of studies of liquid drops, started independently at Cornell and Oxford, and has continued actively over the last few years. The investigators will use statistical mechanical theory and molecular simulation to develop a fundamental understanding of the phenomena associated with adsorption in micropores, including selective adsorption of a particular component, phase transitions, layering transitions, and hysteresis. The role of such variables as the type of fluid and solid material, nature of the surface and pore size, pore shape, and state conditions (temperature, pressure, and composition) will be studied. The validity of classical thermodynamic relations such as the Kelvin equation will be examined. The investigators will then use the results of this work to suggest the molecular design of advanced adsorbents for particular applications, including selective extraction of particular constituents of mixtures, the storage of natural gas at low pressure, and improved desiccant materials. Both the U.S. and British investigators are at the forefront of work on statistical mechanics of combined fluids and have made important contributions to this industrially relevant area of research.
