Orientational ordering in a fluid of hard kites: a density-functional-theory study

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dc.contributor.author Martínez-Ratón, Yuri
dc.contributor.author Velasco, Enrique
dc.date.accessioned 2020-12-04T13:21:03Z
dc.date.available 2020-12-04T13:21:03Z
dc.date.issued 2020-11-23
dc.identifier.bibliographicCitation Physical Review E, (2020), 102(5), 052128.
dc.identifier.issn 1539-3755
dc.identifier.uri http://hdl.handle.net/10016/31539
dc.description.abstract Using density-functional theory we theoretically study the orientational properties of uniform phases of hard kites—two isosceles triangles joined by their common base. Two approximations are used: scaled particle theory and a new approach that better approximates third virial coefficients of two-dimensional hard particles. By varying some of their geometrical parameters, kites can be transformed into squares, rhombuses, triangles, and also very elongated particles, even reaching the hard-needle limit. Thus, a fluid of hard kites, depending on the particle shape, can stabilize isotropic, nematic, tetratic, and triatic phases. Different phase diagrams are calculated, including those of rhombuses, and kites with two of their equal interior angles fixed to 90º, 60º, and 75º. Kites with one of their unequal angles fixed to 72º, which have been recently studied via Monte Carlo simulations, are also considered. We find that rhombuses and kites with two equal right angles and not too large anisometry stabilize the tetratic phase but the latter stabilize it to a much higher degree. By contrast, kites with two equal interior angles fixed to 60º stabilize the triatic phase to some extent, although it is very sensitive to changes in particle geometry. Kites with the two equal interior angles fixed to 75º have a phase diagram with both tetratic and triatic phases, but we show the nonexistence of a particle shape for which both phases are stable at different densities. Finally, the success of the new theory in the description of orientational order in kites is shown by comparing with Monte Carlo simulations for the case where one of the unequal angles is fixed to 72º. These particles also present a phase diagram with stable tetratic and triatic phases.
dc.description.sponsorship Financial support under grant FIS2017-86007-C3-1-P from Ministerio de Economía, Industria y Competitividad (MINECO) of Spain, and PGC2018-096606-BI00 from Agencia Estatal de Investigación-Ministerio de Ciencia e Innovación of Spain, is acknowledged.
dc.format.extent 15
dc.language.iso eng
dc.publisher American Physical Society
dc.rights ©2020 American Physical Society.
dc.subject.other Density functional theory
dc.subject.other Hard kites
dc.subject.other Tetratic phase
dc.subject.other Triatic phase
dc.title Orientational ordering in a fluid of hard kites: a density-functional-theory study
dc.type article
dc.description.status Publicado
dc.subject.eciencia Matemáticas
dc.subject.eciencia Materiales
dc.identifier.doi https://doi.org/10.1103/PhysRevE.102.052128
dc.rights.accessRights openAccess
dc.relation.projectID Gobierno de España. FIS2017-86007-C3-1-P
dc.relation.projectID Gobierno de España. PGC2018-096606-BI00
dc.type.version acceptedVersion
dc.identifier.publicationissue 5(052128)
dc.identifier.publicationtitle PHYSICAL REVIEW E
dc.identifier.publicationvolume 102
dc.identifier.uxxi AR/0000026305
dc.contributor.funder Ministerio de Economía y Competitividad (España)
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