Gibbs ensemble simulation of nematic-isotropic coexistence in a liquid crystal mixture

MILLS, S. J. and CLEAVER, D. J. (2000). Gibbs ensemble simulation of nematic-isotropic coexistence in a liquid crystal mixture. Molecular Physics, 98 (18), 1379-1389.

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Abstract

The results are presented of Gibbs ensemble Monte Carlo (GEMC) simulations examining the nematic-isotropic (N-I) coexistence envelope of a liquid crystal mixture. The system studied is a 50: 50 mixture of 1000 generalized Gay-Berne particles with axial ratios 2.0:1 and 2.5:1. For this system, stable N-I coexistence is observed over run lengths in excess of 5 x 10(5) GEMC sweeps. There is unambiguous evidence of fractionation, the mole fractions of long particles in the coexisting phases typically differing by 11%. The measured coexistence envelope does not conform to the lens shape predicted by Onsager theory; qualitative finite size arguments are given in explanation of this distortion.

Item Type:	Article
Research Institute, Centre or Group - Does NOT include content added after October 2018:	Materials and Engineering Research Institute > Modelling Research Centre > Materials Modelling group
Identification Number:	https://doi.org/10.1080/002689700417501
Page Range:	1379-1389
Depositing User:	Hilary Ridgway
Date Deposited:	09 Apr 2010 14:53
Last Modified:	18 Mar 2021 09:30
URI:	https://shura.shu.ac.uk/id/eprint/1527

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