SGER: Molecular Simulation for Prediction of Mixture Adsorption on Zeolites

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ABSTRACTProposal No.: CTS-0080915Proposal Type: Investigator Initiated- SGERPrincipal Investigators: Alan L. MyersInstitution: University of PennsylvaniaSGER: Molecular Simulation of Mixture Adsorption on ZeolitesWith the development of modern high-capacity adsorbent materials, such as zeolites, adsorption has become an important gas-separation processes. A number of researchers are currently developing molecular-scale models to characterize the effects of adsorbent structure and intermolecular forces on the phase equilibrium in these systems. Most work to date, however, has considered the adsorption of only one gas species at a time. In this project, molecular models that are quite successful in predicting the non-ideal thermodynamics of the adsorption of various molecular species in silicalite are being tested to predict two-component adsorption on zeolites. The models are based on realistic intermolecular force models. These models account for sorbate-sorbate interactions as well as the energetics of different sites within the solid lattice.Success of this project, which considers both polar and nonpolar and two different zeolite structures, will demonstrate that these molecular models can be extended to non-ideal mixtures. The results will be a major contribution to the fundamental conceptualization of these processes and will guide the proper formulation of more detailed models for design of new adsorbents and the optimization of gas-separation processes.