Quantum effect induced reverse kinetic molecular sieving in microporous materials

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...

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Veröffentlicht in:	Physical review letters 2005-12, Vol.95 (24), p.245901.1-245901.4, Article 245901
Hauptverfasser:	ANIL KUMAR, A. V, BHATIA, Suresh K
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Sprache:	eng
Schlagworte:	Chemistry Colloidal state and disperse state Exact sciences and technology General and physical chemistry Porous materials
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container_title	Physical review letters
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creator	ANIL KUMAR, A. V BHATIA, Suresh K
description	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.
doi_str_mv	10.1103/physrevlett.95.245901
format	Article
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subjects	Chemistry Colloidal state and disperse state Exact sciences and technology General and physical chemistry Porous materials
title	Quantum effect induced reverse kinetic molecular sieving in microporous materials
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