Monte-Carlo Simulations for Model Bent-Core Molecules with Fluctuating Opening Angle

We study the effect of fluctuations in opening angle of bent-core molecules on stability of the nematic phases. The molecules are built out of two Gay-Berne centers each corresponding to one of the molecular arms. Constant-pressure Monte Carlo (MC NPT) simulations are carried out for two versions of...

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Bibliographic Details
Published in:Molecular Crystals and Liquid Crystals 2011-01, Vol.545 (1), p.204/[1428]-213/[1437]
Main Authors: Józefowicz, W., Longa, L.
Format: Article
Language:English
Subjects:
Banana-shaped molecules
biaxial nematic phase
Computer simulation
Crystal structure
Crystals
Fluctuation
Heating
Liquid crystals
Molecules
Monte Carlo methods
Monte Carlo simulation
Nematic
NPT Monte Carlo simulation
Phase transitions
Phases
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Summary:We study the effect of fluctuations in opening angle of bent-core molecules on stability of the nematic phases. The molecules are built out of two Gay-Berne centers each corresponding to one of the molecular arms. Constant-pressure Monte Carlo (MC NPT) simulations are carried out for two versions of the model, with fixed- and fluctuating opening angle, where fluctuations are taken harmonic about the angle of 140°. The phases found on cooling are uniaxial nematic, biaxial nematic and crystalline. On heating the biaxial nematic is superseded by the metastable crystalline phase.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2011.572014