MONTE-CARLO SIMULATION OF XENON ADSORPTION WITH DEALUMINATION OF AN IDEALIZED MORDENITE STRUCTURE

Grand canonical Monte Carte simulations were used to study the effect of dealumination on adsorption of xenon in an idealized structural mod el of Na-mordenite. Simulations were carried out at Si/Al ratios of 5, 11, and infinity, chosen to represent prototype cation occupancies. A recent experimental study of xenon adsorption in mordenites with diff erent Si/Al ratios found unexpected nonmonotonic trends. In disagreeme nt with experiment, the isotherms of our idealized zeolite changed mon otonically with the degree of dealumination. This trend supports recen t observations that significant structural changes result from dealumi nation.