Application of Single Crystal Membrane (SCM) Technique for Investigation of Binary Diffusivities in Zeolites

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ABSTRACT CTS-9725256 O. Talu Shah/Cleveland State U. The single crystal membrane (SCM) method, developed by the principal investigator, will be applied to investigate transport properties of binary systems. In parallel, substantial effort will be devoted to molecular simulations to enhance the understanding of molecular scale phenomena. All industrial applications ultimately require multicomponent equilibrium and diffusivity data. It is therefore necessary to develop methods of predicting multicomponent equilibria and diffusivities from pure component data. Experimental measurements and computer simulations are essential to develop reliable prediction models. The binary systems chosen will be several mixtures of n-alkanes whose pure component adsorption equilibria and diffusion in silicalite have been well-characterized. Binary diffusivities will be measured for three different modes: 1) co-diffusion, 2) counter-diffusion, and 3) a novel chromatographic mode which is only possible with a membrane configuration. In a separate set of experiments, binary equilibria of chosen systems will be measured to enable accurate interpretation of diffusion data. Molecular simulations will be performed to extend the available simulation techniques to a novel steady-state non-equilibrium method. This approach will complement the experimental measurements more closely than has been previously possible and simultaneously lead to a more efficient method of deriving accurate statistics. The findings will fill substantial voids in the present understanding of thermodynamics and transport in micropores by combining molecular simulations and novel experiments to resolve a number of fundamental controversies that have plagued progress in the study of zeolites. ***