Nonuniform liquid-crystalline phases of parallel hard rod-shaped particles: From ellipsoids to cylinders

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Show simple item record Martínez-Ratón, Yuri Velasco, Enrique 2010-02-23T12:24:47Z 2010-02-23T12:24:47Z 2008-08-07
dc.identifier.bibliographicCitation Journal of Chemical Physics, 2008, vol. 129, n. 5, id 054907
dc.identifier.issn 0021-9606 (Print)
dc.identifier.issn 1089-7690 (Online)
dc.description 9 pages, 7 figures.-- PACS nrs.: 64.70.M-, 61.50.Ks, 61.25.Em, 61.20.Ja, 61.20.Gy.-- ArXiv pre-print available at:
dc.description Erratum to this paper [1 page, corrections to figures 2 and 7]: J. Chem. Phys. 129, 189901 (2008);
dc.description.abstract In this article we consider systems of parallel hard superellipsoids, which can be viewed as a possible interpolation between ellipsoids of revolution and cylinders. Superellipsoids are characterized by an aspect ratio and an exponent α (shape parameter) which takes care of the geometry, with α=1 corresponding to ellipsoids of revolution, while $\alpha=\infty$ is the limit of cylinders. It is well known that, while hard parallel cylinders exhibit nematic, smectic, and solid phases, hard parallel ellipsoids do not stabilize the smectic phase, the nematic phase transforming directly into a solid as density is increased. We use computer simulation to find evidence that for α ≥ αc, where αc is a critical value which the simulations estimate to be approximately 1.2–1.3, the smectic phase is stabilized. This is surprisingly close to the ellipsoidal case. In addition, we use a density-functional approach, based on the Parsons–Lee approximation, to describe smectic and columnar orderings. In combination with a free-volume theory for the crystalline phase, a theoretical phase diagram is predicted. While some qualitative features, such as the enhancement of smectic stability for increasing α and the probable absence of a stable columnar phase, are correct, the precise location of coexistence densities is quantitatively incorrect.
dc.description.sponsorship Y.M.-R. gratefully acknowledges financial support from Ministerio de Educación y Ciencia (Spain) under a Ramón y Cajal research contract and the MOSAICO grant. This work is part of the research Project Nos. FIS2005-05243-C02-01 and FIS2007-65869-C03-01, also from Ministerio de Educación y Ciencia, and Grant No. S-0505/ESP-0299 from Comunidad Autónoma de Madrid (Spain).
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.rights © American Institute of Physics
dc.subject.other Crystallisation
dc.subject.other Density functional theory
dc.subject.other Liquid crystal phase transformations
dc.subject.other Liquid theory
dc.subject.other Nematic liquid crystals
dc.subject.other Order-disorder transformations
dc.subject.other Smectic liquid crystals
dc.subject.other Statistical mechanics
dc.title Nonuniform liquid-crystalline phases of parallel hard rod-shaped particles: From ellipsoids to cylinders
dc.type article PeerReviewed
dc.description.status Publicado
dc.subject.eciencia Matemáticas
dc.identifier.doi 10.1063/1.2958920
dc.rights.accessRights openAccess
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