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Studies of translational diffusion in the smectic A phase of a Gay-Berne mesogen using molecular dynamics computer simulation

Bates, M.A. and Luckhurst, G.R. (2004) Studies of translational diffusion in the smectic A phase of a Gay-Berne mesogen using molecular dynamics computer simulation. Journal of Chemical Physics, 120 (1). pp. 394-403. ISSN 0021-9606

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Abstract

Molecular dynamics computer simulations are used to determine the self-diffusion coefficients for a Gay–Berne model mesogen GB (4.4,20,1,1) in the isotropic, nematic and smectic A phases along two isobars. The values of the parallel and perpendicular diffusion coefficients, D and D, are calculated and compared in the different phases. For the phase sequence isotropic-smectic A, DD over the whole smectic A range with the ratio D/D decreasing with decreasing temperature. At a higher pressure, a nematic phase is observed between these two phases and we find that D>D throughout the nematic region and the inequality D>D remains on entering the smectic A phase. However, the ratio D/D decreases with decreasing temperature within the smectic A range and eventually this ratio inverts such that D>D at low temperatures. The temperature dependence of the parallel diffusion coefficient in the smectic A phase for this model mesogen is compared to that predicted by a theoretical model for diffusion subject to a cosine potential.

Item Type: Article
Academic Units: The University of York > Chemistry (York)
Depositing User: York RAE Import
Date Deposited: 23 Apr 2009 09:00
Last Modified: 23 Apr 2009 09:00
Published Version: http://dx.doi.org/10.1063/1.1630014
Status: Published
Publisher: American Institute of Physics
Identification Number: 10.1063/1.1630014
URI: http://eprints.whiterose.ac.uk/id/eprint/6614

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