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Molecular dynamics simulation of clathrates: noble gases in the cages of β-hydroquinone

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
192
Issue
4
Identifiers
DOI: 10.1016/0009-2614(92)85488-v

Abstract

Abstract Molecular dynamics calculations of Ne and Ar in the cages of β-hydroquinone have been carried out. Radial distribution of the guest atoms, energy distribution functions, mean square displacements and power spectra have been obtained. The guest atoms are found to be completely entrapped in the cages, with Ar performing restricted one-dimensional motion and Ne performing restricted three-dimensional motion.

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