Grand canonical Monte Carlo simulations of the distribution and chemical shifts of xenon in the cages of zeolite NaA. II. Structure of the adsorbed fluid

摘要

The quantitative agreement between the results of a grand canonical Monte Carlo (GCMC) simulation and the various direct experimental measures of the distribution of the Xe atoms between adsorbed phase and gas phase, of intrazeolitic xenon among the alpha cages, and of the distribution ofnXe atoms in a Xencluster within one alpha cage permit us to consider the structure of the adsorbed fluid in the GCMC simulation as a reasonable description of the actual structure. We provide here the adsorption sites for a single Xe atom in the alpha cage of zeolite NaA, the transition states between these adsorption sites, the onehyphen;body distribution functions for the individual clusters Xeninside the alpha cage, the Xendash;Xe pair distribution functions for Xe2through Xe8at two temperatures, and some of the local minima in the configuration space of the clusters Xe2through Xe8, i.e., some of the minimum energy configurations of the clusters.