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A molecular dynamics study of the cyanoadamantane molecules between basal planes of graphite

✍ Scribed by P Brol; S Pałucha; M Skrzypek; Z Gburski

Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
245 KB
Volume
704
Category
Article
ISSN
0022-2860

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✦ Synopsis

The orientational and translational motions of cyanoadamantane (C 10 H 15 CN) molecules between the graphite substrates have been studied using molecular dynamics simulations, for the range of temperatures T (100 K , T , 900 K). Because of the complicated structure of cyanoadamantane (CNadm) molecule, we have been using the united atom (pseudoatom) model of CNadm. The velocity correlation function and second order parameter of cyanoadamantane in the confined geometry were calculated, as well as their components, perpendicular and parallel to the graphite planes.

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