This proposal is concerned with molecular theory of the interaction of fluids and fluid mixtures with solid surfaces. The focus is on understanding macroscopic behavior in terms of the microscopic interactions between the molecules of the fluid and the molecules of the solid surface; the role of the interactions between the fluid molecules themselves, in the presence of the surface, will also be examined. A program of computer simulation using a new method is proposed. Theoretical studies will complement the computer simulations employing techniques from statistical mechanics. The approach will be extended to adsorbed solutions, to nonspherical molecules, and to heterogeneous adsorbents. It is also proposed to look at adsorption of nonvolatile solutes from supercritical solvents. Research of this type will have a long-term impact on all processes involving solid/fluid interfaces, such as separation process involving adsorption; the technological impact of such work will continue to grow with each future advance in computer technology. This proposal is concerned with the development of the molecular theory of the adsorption equilibrium of fluids and fluid mixtures at solid surfaces. The focus is on understanding macroscopic behavior in terms of details of the microscopic interactions between the adsorbate molecules and the solid surface, and between the adsorbate molecules themselves. A program of Monte Carlo computer simulation using a new isobaric method is proposed. This method has a number of advantages over previous approaches, including the ability to study wetting phenomena. Applications will include study of wetting phenomena, selective adsorption from vapor and liquid mixtures, and adsorption in systems with anisotropic intermolecular forces. Theoretical studies will complement the simulations, employing techniques from statistical mechanics. Improvements in the density functional theory treatment of the influence of attractive forces upon the structure of fluid-solid interfaces will also be sought. The approach will be extended to adsorbed solutions, to nonspherical molecules, and to heterogeneous adsorbents. It is also proposed to look at adsorption of nonvolatile solutes from supercritical solvents. Research of this type will have a long- term impact on all processes involving solid/fluid interfaces, such as separation process involving adsorption; the technological impact of such work will continue to grow with each future advance in computer technology.
