Molecular-dynamics studies of systems of confined dumbbell molecules

Ma, Wen-Jong ; Iyer, Lakshmanan K. ; Vishveshwara, Saraswathi ; Koplik, Joel ; Banavar , Jayanth R. (1995) Molecular-dynamics studies of systems of confined dumbbell molecules Physical Review Letters, 51 (1). pp. 441-453. ISSN 0031-9007

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We present the results of molecular-dynamics simulations of systems of dumbbell molecules confined by parallel molecular walls. We have carried out systematic studies of three cases: freezing, steady flows, and stick-slip friction. We find that the molecular orientational degrees of freedom cause the surface layers to deviate from a planar configuration. Nevertheless, steady flows, in a channel as narrow as 15 molecular sizes, display continuum behavior. A range of mechanisms in the dynamics of the freezing of a confined fluid is found, as a function of the wall-fluid interactions and the bond length of the dumbbell molecules. The simple order-disorder transition associated with stick-slip motion in the presence of a layer of monoatomic lubricant molecules is supplanted by more complex behavior due to rotational degrees of freedom of the diatomic molecules.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:57065
Deposited On:26 Aug 2011 02:40
Last Modified:26 Aug 2011 02:40

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