Studies of translational diffusion in the smectic A phase of a Gay-Berne mesogen using molecular dynamics computer simulation
Bates, Martin A. and Luckhurst, Geoffrey 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), 394-403. (doi:10.1063/1.1630014).
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Description/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-parallel to and D-perpendicular to, are calculated and compared in the different phases. For the phase sequence isotropic-smectic A, D-perpendicular to*greater than or equal toD(parallel to)* over the whole smectic A range with the ratio D-parallel to */D-perpendicular to* decreasing with decreasing temperature. At a higher pressure, a nematic phase is observed between these two phases and we find that D-parallel to *D-perpendicular to* throughout the nematic region and the inequality D-parallel to *D-perpendicular to* remains on entering the smectic A phase. However, the ratio D-parallel to*/D-perpendicular to* decreases with decreasing temperature within the smectic A range and eventually this ratio inverts such that D-perpendicular to *D-parallel to* 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 |
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| Related URLs: | |
| Keywords: | x-ray-scattering, anisotropic systems, liquid-crystals, self-diffusion, model, relaxation, behavior |
| Subjects: | Q Science > QA Mathematics > QA75 Electronic computers. Computer science Q Science > QD Chemistry Q Science > QC Physics |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| Item ID: | 20127 |
| Date Deposited: | 23 Feb 2006 |
| Last Modified: | 01 Apr 2012 01:10 |
| Contributors: | Bates, Martin A. (Author) Luckhurst, Geoffrey R. (Author) |
| Date: | 1 January 2004 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/20127 |
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