Modeling Adsorption Equilibria in Porous and Heterogeneous Solids

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Molecular theory will be applied to the thermodynamics of adsorption in porous and heterogeneous solids. This work will improve the fundamental thermodynamic basis for separations based upon selective adsorption form fluid mixtures. Particular emphasis is placed upon bridging the gap between recent developments in statistical mechanics and engineering applications. The two major thrusts are: 1) development of analytic expressions for adsorption equilibrium in porous solids and 2) the development of models for the influence of microstructure upon adsorption in heterogeneous solids such as silica gel and activated carbon. Analytic solutions of one- dimensional models will be used to analyze assumptions built into existing adsorption models and will provide a basis for improving them. Monte Carlo simulations of detailed three- dimensional molecular models will be used to determine the effect of microstructure of the adsorbent on the adsorption equilibrium.