Computer simulations of hard pear-shaped particles

BARMES, F., RICCI, M., ZANNONI, C. and CLEAVER, D. J. (2003). Computer simulations of hard pear-shaped particles. .


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Link to published version:: 10.1103/PhysRevE.68.021708


We report results obtained from Monte Carlo simulations investi- gating mesophase formation in two model systems of hard pear-shaped particles. The first model considered is a hard variant of the trun- cated Stone-Expansion model previously shown to form nematic and smectic mesophases when embedded within a 12-6 Gay-Berne-like po- tential [1]. When stripped of its attractive interactions, however, this system is found to lose its liquid crystalline phases. For particles of length to breadth ratio k = 3, glassy behaviour is seen at high pressures, whereas for k = 5 several bi-layer-like domains are seen, with high intradomain order but little interdomain orientational correlation. For the second model, which uses a parametric shape parameter based on the generalised Gay-Berne formalism, results are presented for particles with elongation k = 3; 4 and 5. Here, the systems with k = 3 and 4 fail to display orientationally ordered phases, but that with k = 5 shows isotropic, nematic and, unusually for a hard-particle model, interdigitated smectic A2 phases.

Item Type: Article
Additional Information: ©2003 The American Physical Society
Research Institute, Centre or Group: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre > Materials and Fluid Flow Modelling Group
Identification Number: 10.1103/PhysRevE.68.021708
Depositing User: Ann Betterton
Date Deposited: 18 Apr 2007
Last Modified: 19 Aug 2015 23:19

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