title: Monte Carlo Simulations of Water Adsorption Isotherms in Silicalite and Dealuminated Zeolite Y.
abstract: The affinity that adsorbents have for water can influence their effectiveness in organics removal from drinking water due to competitive adsorption. The extent of the affinity of microporous zeolites for water is determined, in part, by AlO4(-) tetrahedral sites (T-sites) in the crystal lattice and lattice defects in the form of silanol nests. In this study, water adsorption isotherms in silicalite and in dealuminated zeolite Y (DAY) were simulated using the Compass force-field. The results show that the simulations can predict the shape of water adsorption isotherms and predict adsorption levels comparable to literature results. Moreover, simulations revealed that the results are influenced significantly by the presence of AlO4(-) T-sites. The results confirm the capacity of the Compass force-field to predict water sorption properties in silicalite and in DAY.
authors.affiliation: Department of Chemical Engineering, Worcester Polytechnic Institute, 100 Institute Road 01609, Worcester, Massachusetts 01609-2280.
authors.forename: Matthieu
authors.initials: M
authors.lastname: Fleys
authors.affiliation: Department of Chemical Engineering, Worcester Polytechnic Institute, 100 Institute Road 01609, Worcester, Massachusetts 01609-2280.
authors.forename: Robert W
authors.initials: RW
authors.lastname: Thompson