title: Zeolite adsorption site location and shape shown by simulated isodensity surfaces.
abstract: The graphics software package Ribbons is used to display isodensity surfaces of Xe atoms adsorbed in the alpha cage of zeolite NaA. The location, size, and shape of the adsorption sites are highly dependent on the loading and the crystal cation content. When the zeolite has a high number of cations, ellipsoidal sites arrange in a cuboctahedron. When the zeolite has fewer cations, cone-shaped sites arrange in an octahedron at low loading, but at high loading the sites become ellipsoidal and new sites form at cuboctahedral positions. The effect of the nature of the adsorption site on the development of a universal adsorption model is discussed.
authors.affiliation: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis 55455.
authors.forename: P R
authors.initials: PR
authors.lastname: Van Tassel
authors.forename: J C
authors.initials: JC
authors.lastname: Phillips
authors.forename: H T
authors.initials: HT
authors.lastname: Davis
authors.forename: A V
authors.initials: AV
authors.lastname: McCormick
mesh_terms: D000327:Adsorption; D001665:Binding Sites; D003196:Computer Graphics; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009010:Monte Carlo Method; D012984:Software; D014978:Xenon / Q000737:chemistry; D017641:Zeolites / Q000737:chemistry*
chemical_list: D017641:Zeolites; D014978:Xenon