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Anisotropic diffusion of spheroids in liquids: Slow orientational relaxation of the oblates

Vasanthi, R. and Bhattacharyya, Sarika and Bagchi, Biman (2002) Anisotropic diffusion of spheroids in liquids: Slow orientational relaxation of the oblates. In: Journal Of Chemical Physics, 116 (3). pp. 1092-1096.


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We carry out extensive molecular dynamics ~MD! simulations of translation and rotation of spheroids in the suspension of spheres, for a wide range of values of the aspect ratio, kranging from the extreme limits of long rodlike molecules to the disc-shaped ones. While diffusion is anisotropic in short times ~compared to the orientational correlation time!, it is isotropic in the very long time and the ratio of the two components of short time translational diffusion ~Di and D' , where i and ' refer to the motion parallel and perpendicular to the major axis! scales with the aspect ratio kover a large range of k. For thin discs, the preferred mode of motion is in the plane of the disc. The oblates show a very long-time orientational correlation which is reflected by the slow decay of its time correlation function. The correlation time becomes progressively longer and finally diverges as the spherical limit is approached. This is expected because the angular momentum is conserved in the limit of fully spherical molecules ~ k51!. For both prolates and oblates, the crossover from the anisotropic to the isotropic motion is found to correlate with the orientational correlation time of the spheroid.

Item Type: Journal Article
Keywords: Orientational relaxation; Anisotropic diffusion
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Swapan Roychowdhury
Date Deposited: 04 Jun 2004
Last Modified: 19 Sep 2010 04:12
URI: http://eprints.iisc.ac.in/id/eprint/345

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