Quantum Effect Induced Reverse Kinetic Molecular Sieving in Microporous Materials
Abhinav KumarDivision of Chemical Engineering, The University of Queensland, Brisbane, QLD 4072, AustraliaSuresh K. BhatiaDivision of Chemical Engineering, The University of Queensland, Brisbane, QLD 4072, Australia
2005en
ABI
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.
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