PREDICTION OF ADSORPTION OF XENON IN ZEOLITE NAA WITH MOLECULAR DENSITY-FUNCTIONAL THEORY

The Tarazona model of molecular density functional theory is used to d etermine the adsorption isotherm and the density distribution of xenon atoms in zeolite NaA. We consider the alpha cage of NaA to be fully t hree-dimensional and we introduce a basis set for the density distribu tion to make the solution computationally tractable. The results of th is density functional theory model are compared to previous results of grand canonical Monte Carlo simulations for the same system.