A molecular dynamics study of a bi-disperse liquid crystal mixture using a generalized Gay-Berne potential

BEMROSE, R. A., CARE, C. M., CLEAVER, D. J. and NEAL, M. P. (1997). A molecular dynamics study of a bi-disperse liquid crystal mixture using a generalized Gay-Berne potential. Molecular Physics, 90 (4), 625-635.

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Abstract

We report results from a constant NVE molecular dynamics simulation of a 50:50 mixture of Gay-Berne rods with axial ratios of 35 to 1 and 3 to 1. The simulation makes use of a recently developed extension of the Gay-Berne potential which allows simulation of non-equivalent anisotropic molecules with attractive interactions. There is clear evidence of pre-smectic ordering in the nematic phase. The system undergoes a well defined transition from the nematic phase to a randomly mixed smectic phase. There is some local compositional ordering within the smectic layers but no evidence of demixing. In both the nematic and smectic phases it is found that the longer molecules have a higher [S] order parameter than the shorter molecules. This difference in order parameter is at its greatest a little below the isotropic-nematic transition temperature and decreases as the smectic phase is approached.

Item Type:	Article
Research Institute, Centre or Group:	Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre > Materials and Fluid Flow Modelling Group
Identification Number:	10.1080/00268979709482645
Depositing User:	Hilary Ridgway
Date Deposited:	12 Apr 2010 10:22
Last Modified:	29 Sep 2010 10:30
URI:	http://shura.shu.ac.uk/id/eprint/1510

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