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Model for spherical cavity radii and potential functions of sorbates in zeolites
Author(s) -
Baksh M. S. A.,
Yang R. T.
Publication year - 1991
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690370615
Subject(s) - adsorption , zeolite , radius , chemistry , noble gas , thermodynamics , interaction energy , internal energy , molecule , organic chemistry , physics , catalysis , computer security , computer science
A spherical pore model for calculating the zeolite cavity radius and the potential energy of interactions of noble gases (Ar, Kr, Xe) is presented. The model utilizes the gas adsorption isotherm and equates the free energy change upon adsorption to the potential energy of interaction of the gas molecules with the zeolite cavity. The results obtained for the cavity radius using Ar, Kr, and Xe adsorption isotherms are in excellent agreement with those of the cavity radius for 5A, 13X, and Y zeolites obtained from crystallographic data. Also, the average potential energies of interaction of these gases with the surface atoms of the zeolite cavities, calculated from the isotherms and the spherical pore model, compare reasonably well with the internal energies determined from the experimental heats of adsorption.