Molecular dynamics simulation study of a liquid crystal model: Gay-Berne particles with transverse dipole moments

Molecular dynamics simulations for molecules represented by Gay-Berne ellipsoidal particles and transverse point dipoles are reported. The system is compressed at constant temperature, and the thermodynamic and structural properties of the system are studied and compared with the results for a non-p...

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Bibliographic Details
Published in:Chemical physics letters 1997-03, Vol.267 (5-6), p.557-562
Main Authors: Gwóźdź, E., Bródka, A., Pasterny, K.
Format: Article
Language:English
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Summary:Molecular dynamics simulations for molecules represented by Gay-Berne ellipsoidal particles and transverse point dipoles are reported. The system is compressed at constant temperature, and the thermodynamic and structural properties of the system are studied and compared with the results for a non-polar Gay-Berne fluid. Both systems reach a smectic phase at the same point, however, the polar molecules exhibit partial orientational order at lower densities. Moreover, the polar system shows three well separated tilted phases, and positional order of the particles in the smectic layers is better than in the case of the non-polar system.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(97)00147-4