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Studies of nematic-isotropic transition for a Gay-Berne fluid using the second virial approximation

 

作者: ValeriyV. Ginzburg,   MatthewA. Glaser,   NoelA. Clark,  

 

期刊: Liquid Crystals  (Taylor Available online 1996)
卷期: Volume 21, issue 2  

页码: 265-271

 

ISSN:0267-8292

 

年代: 1996

 

DOI:10.1080/02678299608032832

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

In this paper we use the second virial approximation to study the nematic-isotropic (N-I) transition for a Gay-Berne liquid for a broad range of parameters. For Gay-Berne hard Gaussian overlap (HGO) fluid particles we found that a N-I transition exists as a function of density for all length to breadth ratiosk> 4, in reasonable agreement with other theoretical studies and results of Monte Carlo simulations. For the full Gay-Berne potential (GB) the location of the N-I transition as a function of density for different temperatures was studied for several values of shape and energy anisotropy parameterskandk′. It was shown that the transition temperature increases or the transition density decreases with increasingkand/or decreasingk′. Wherever the molecular dynamics (MD) or Monte Carlo (MC) data were available, comparison was made. For each system, coexistence density and pressure were calculated, and, wherever possible, also compared with MC or MD data to show qualitative agreement. The reported study is considered to be a first step in the calculation of N-I transition for rigid liquid crystal (LC) molecules.

 

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