title: Quantum effect induced reverse kinetic molecular sieving in microporous materials.
abstract: We report kinetic molecular sieving of hydrogen and deuterium in zeolite rho at low temperatures, using atomistic molecular dynamics simulations incorporating quantum effects via the Feynman-Hibbs approach. We find that diffusivities of confined molecules decrease when quantum effects are considered, in contrast with bulk fluids which show an increase. Indeed, at low temperatures, a reverse kinetic sieving effect is demonstrated in which the heavier isotope, deuterium, diffuses faster than hydrogen. At 65 K, the flux selectivity is as high as 46, indicating a good potential for isotope separation.
authors.affiliation: Division of Chemical Engineering, The University of Queensland, Brisbane, QLD 4072, Australia.
authors.forename: A V Anil
authors.initials: AV
authors.lastname: Kumar
authors.forename: Suresh K
authors.initials: SK
authors.lastname: Bhatia