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

The orientational and translational motions of cyanoadamantane (C10H15CN) 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. q 2004 Elsevier B.V. All rights reserved.