Diffusion in channeled structures. II. Systems with large energy barriers |
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Authors: | Palmieri Benoit Ronis David |
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Affiliation: | Department of Chemistry, McGill University, 801 Sherbrooke Ouest, Montréal, Québec, Canada H3A 2K6. |
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Abstract: | The methods developed in a previous paper (Phys. Rev. E.: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 2003, 68, 046127) are used to calculate the permeability of argon in alpha-quartz, a system containing large energy barriers. The permeability is reported at three different temperatures and follows Arrhenius behavior. The permeabilities obtained from a hopping model combined with transition state theory closely follow our predicted values but are systematically lower. Lattice flexibility cannot be neglected in this system, and the energy-transfer between alpha-quartz and the argon atom through lattice vibrations occurs on a fast enough time scale such that it plays a role in the guest diffusive motion. |
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