Journal
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
Volume 13, Issue 5-6, Pages 501-508Publisher
SPRINGER
DOI: 10.1007/s10450-007-9022-8
Keywords
quantum effect; kinetic molecular sieving; isotope separation; hydrogen adsorption; molecular dynamics
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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 H-2 and D-2 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 D-2 diffuses faster than H-2. 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.
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