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
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (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 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:6614 |