caa a22 4500 46317058X CHVBK 20180406164812.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9022-8 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9022-8 Quantum effect induced kinetic molecular sieving of hydrogen and deuterium in microporous materials [Elektronische Daten] [A. Anil Kumar, Hervé Jobic, Suresh Bhatia] We report here our investigations using Monte Carlo and molecular dynamics (MD) simulations, as well as quasi-elastic neutron scattering experiments, to study the adsorption and diffusion of H2 and D2 in zeolite Rho. In the simulations, quantum effects are incorporated via the Feynman-Hibbs variational approach. At low temperatures, we observe a reversal of kinetic molecular sieving in which D2 diffuses faster than H2. Based on fits of bulk data, we suggest new set of potential parameters for hydrogen, with the Feynman-Hibbs variational approach used for quantum corrections. The transport properties obtained from MD simulations are in excellent agreement with the experimental results, with both showing significant quantum effects on the transport at low temperature. The MD simulation results on two different structures of zeolite Rho clearly demonstrate that the quantum effect is very sensitive to pore size. High transport flux selectivity is noted at low temperatures, suggesting feasibility of kinetic isotope separation. Springer Science+Business Media, LLC, 2007 Quantum effect nationallicence Kinetic molecular sieving nationallicence Isotope separation nationallicence Hydrogen adsorption nationallicence Molecular dynamics nationallicence Anil Kumar A. Department of Chemical Engineering, The University of Queensland, QLD-4072, Brisbane, Australia aut Jobic Hervé IRCELYON, Institut de Recherches sur la Catalyse et l'Environnement de LYON, CNRS, Université de Lyon, UMR5256, 2 Avenue A. Einstein, 69626, Villeurbanne, France aut Bhatia Suresh Department of Chemical Engineering, The University of Queensland, QLD-4072, Brisbane, Australia aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 501-508 0929-5607 13:5-6<501 2007 13 10450 https://doi.org/10.1007/s10450-007-9022-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9022-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Anil Kumar A. Department of Chemical Engineering, The University of Queensland, QLD-4072, Brisbane, Australia aut NATIONALLICENCE 700 1- Jobic Hervé IRCELYON, Institut de Recherches sur la Catalyse et l'Environnement de LYON, CNRS, Université de Lyon, UMR5256, 2 Avenue A. Einstein, 69626, Villeurbanne, France aut NATIONALLICENCE 700 1- Bhatia Suresh Department of Chemical Engineering, The University of Queensland, QLD-4072, Brisbane, Australia aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 501-508 0929-5607 13:5-6<501 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer