Theory of Inhomogeneous and Confined Fluids

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Professor John Weeks is supported by a grant from the Theoretical and Computational Chemistry Program to study the theory of inhomogeneous and confined fluids. Weeks will use a novel and physically suggestive method for treating nonuniform fluids that combines, in a self-consistent way, a mean field treatment of the attractive forces with a potentially exact treatment of the repulsive force correlations. The method yields a nonuniform repulsive force reference fluid whose structure approximates that of the full system. A second major theme of the research generalizes the work by David Chandler on a Gaussian field theory for density fluctuations in liquids, where excluded volume effects are taken into account. This allows a new and physically motivated way of deriving important classes of integral equations. Proposed applications include wetting and drying effects at walls, adsorption in slit pores and nanotubes, polymers, and the free liquid-vapor interface. Both analytical theory and computer simulations will be employed in this research. Experiments have shown that both the static and dynamic properties of nonuniform fluids, particularly when confined in small pores or slits, differ dramatically from those of uniform systems. New theoretical ideas are needed to help make sense of these surprising results that impact on a number of basic research areas in chemistry, physics, and fluid mechanics. In addition, these ideas could have practical applications to materials processing operations involving lubrication, friction and wear.