Nano Science and Technology Institute
Nanotech 2007 Vol. 1
Nanotech 2007 Vol. 1
Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 1
Chapter 6: Nanoscale Modeling

Adsorption of glycine and phenylalanine in H-ZSM-5 zeolite: an embedded QM/MM study

Authors:B. Boekfa, J. Sirijaraensre, P. Limtrakul, P. Pantu and J. Limtrakul
Affilation:Kasetsart University, TH
Pages:454 - 457
Keywords:glycine, phenylalanine, H-ZSM-5, zeolite, adsorption, QM/MM, ONIOM
Abstract:Zeolites are crystalline aluminosilicate microporous materials whose pore diameters are in the range of 2 to 10 Å. Zeolites have numerous important applications in catalysis, adsorption, drug delivery, and chemical separations. Recently, zeolites have received attentions as an alternative adsorption medium for the separation of amino acids since zeolites have advantages of size and shape selectivity, resistance to swelling and thermal stability. Molecular modeling and simulations are important tools in the study of the adsorption properties of zeolites, providing detailed understanding of molecular behavior and interactions within the nanocavity of the zeolite pore network. While previous studies have been mainly focused on the adsorption of small inorganic and organic molecules within zeolites, in this study we will investigate adsorption of amino acids in zeolite as an alternative adsorption medium for amino acid separation. To the best of our knowledge there has been no theoretical study of amino acid adsorption within the nanocavity of zeolite. This work is, therefore, a first theoretical investigation reporting the molecular behavior of amino acids interacted with H-ZSM-5.
Adsorption of glycine and phenylalanine in H-ZSM-5 zeolite: an embedded QM/MM studyView PDF of paper
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