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Molecular-dynamics studies of systems of confined dumbbell molecules

Ma, Wen-Jong and Iyer, Lakshmanan K and Vishveshwara, Saraswathi and Koplik, Joel and Banavar, Jayanth R (1995) Molecular-dynamics studies of systems of confined dumbbell molecules. In: Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 51 (1). pp. 441-453.

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Official URL: http://pre.aps.org/abstract/PRE/v51/i1/p441_1


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: Journal Article
Additional Information: Copyright of this article belongs to The American Physical Society.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Depositing User: Ms V Mangala
Date Deposited: 01 Jun 2011 07:41
Last Modified: 01 Jun 2011 07:41
URI: http://eprints.iisc.ac.in/id/eprint/38106

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