Mobility of Aromatic Molecules in Zeolite NaY by Molecular Dynamics Simulation

Molecular dynamics (MD) simulations of benzene, p- and m-xylene, and m-nitroaniline in zeolite NaY were performed between 20 and 700 K at guest molecule coverages of 1, 16, and 32 molecules per unit cell (uc) to interpret and compare the results of quasi-elastic neutron scattering (QENS) and nuclear...

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Bibliographic Details
Published in:Journal of physical chemistry (1952) 1996-06, Vol.100 (26), p.11101-11112
Main Authors: Klein, Harald, Fuess, Hartmut, Schrimpf, Gerhard
Format: Article
Language:English
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Summary:Molecular dynamics (MD) simulations of benzene, p- and m-xylene, and m-nitroaniline in zeolite NaY were performed between 20 and 700 K at guest molecule coverages of 1, 16, and 32 molecules per unit cell (uc) to interpret and compare the results of quasi-elastic neutron scattering (QENS) and nuclear magnetic resonance (NMR) studies at the atomic scale. The predominant rotational motion of benzene and xylenes is the rotation about the 6-fold (pseudo-6-fold) axis in good agreement with QENS studies. The rotational motions of m-nitroaniline are predicted to be essentially slower than those of benzene and xylenes. The diffusional mechanism for benzene and xylenes can be described as a jump model with high residential probability at the cation adsorption site. The jumps are tetrahedral rearrangements of the arene molecules, in good agreement with recent NMR studies.
ISSN:0022-3654
1541-5740
DOI:10.1021/jp960575b