The theory of Ronis and Vertenstein [J. Chem. Phys. 85, 1628 (1986)] is used to calculate the permeability of xenon in Theta-1, a crystalline sodalite containing one-dimensional channels. The required time-correlation functions are obtained from numerical simulations performed using a small number of target crystal atoms. The dynamics of the target atoms reproduce those of the full crystal by the means of a generalized Langevin equation of motion. An approximate expression for the potential of mean force inside the crystal is derived. The plane average space-dependent diffusion coefficient $D\left(z\right)\mathrm{}$ obeys the Smoluchowski prediction at infinite dilution. The permeability is reported and compared in detail with that obtained from transition state theory.

• Received 18 February 2003

DOI:https://doi.org/10.1103/PhysRevE.68.046127