Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7843954 | Journal of Molecular Liquids | 2017 | 17 Pages |
Abstract
Molecular dynamics (MD) simulations have been used to calculate interaction-induced absorption spectra of neon-krypton mixture confined between graphite plates. The continuous phenomenological model with parameters fitted to couple clusters (CC) quantum mechanical method has been applied to calculate collision-induced dipole moments. The collision-induced dipole moment correlation functions and its 2, 3, 4-body contributions of Ne-Kr binary mixture at three temperatures have been calculated and analyzed. The dynamics of neon and krypton atoms between graphite slabs have been investigated by the mean square displacement functions and z-profile functions. The phase separation between neon and krypton has been observed at TÂ =Â 100Â K in the direction perpendicular to the graphite surface. We have found that collision-induced absorption spectra reflect the mobility of noble gas atoms in binary mixture between graphite slabs.
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Authors
A. Dawid, Z. Gburski,