Diffusion in channeled structures: xenon in a crystalline sodalite.
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(z) obeys the Smoluchowski prediction at infinite dilution. The permeability is reported and compared in detail with that obtained from transition state theory.
Palmieri
Benoit
B
Department of Chemistry, McGill University, 801 Sherbrooke Ouest, Montréal, Québec, Canada H3A 2K6.
Ronis
David
D