James Phillips' Publications
Paul R. VanTassel, James C. Phillips, H. Ted Davis, and Alon V. McCormick.
Zeolite Adsorption Site Location and Shape Shown by Simulated Isodensity Surfaces.
Journal of Molecular Graphics 11, 180, 1993.
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.
