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Highly confined mixtures of parallel hard squares: A density-functional-theory study

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dc.affiliation.dptoUC3M. Departamento de Matemáticases
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Interdisciplinar de Sistemas Complejos (GISC)es
dc.contributor.authorMartínez-Ratón, Yuri
dc.contributor.authorVelasco, Enrique
dc.contributor.funderMinisterio de Economía y Competitividad (España)es
dc.date.accessioned2020-03-26T11:56:49Z
dc.date.available2020-03-26T11:56:49Z
dc.date.issued2019-12-19
dc.description.abstractUsing the fundamental-measure density-functional theory, we study theoretically the phase behavior of extremely confined mixtures of parallel hard squares in slit geometry. The pore width is chosen such that configurations consisting of two consecutive big squares, or three small squares, in the transverse direction, perpendicular to the walls, are forbidden. We analyze two different mixtures with edge lengths of species selected so as to allow or forbid one big plus one small square to fit into the channel. For the first mixture we obtain first-order transitions between symmetric and asymmetric packings of particles: Small and big squares are preferentially adsorbed at different walls. Asymmetric configurations are shown to lead to more efficient packing at finite pressures. We argue that the stability region of the asymmetric phase in the pressure-composition plane is bounded so that the symmetric phase is stable at low and very high pressure. For the second mixture, we observe strong demixing between phases which are rich in different species. Demixing occurs in the lateral direction, i.e., the dividing interface is perpendicular to the walls, and phases exhibit symmetric density profiles. The possible experimental realization of this behavior (which in practical terms is precluded by jamming) in strictly two-dimensional systems is discussed. Finally, the phase behavior of a mixture with periodic boundary conditions is analyzed and the differences and similarities between the latter and the confined system are discussed. We claim that, although exact calculations exclude the existence of true phase transitions in (1+[épsilon])-dimensional systems, density-functional theory is still successful in describing packing properties of large clusters of particles.en
dc.description.sponsorshipFinancial support from Ministerio de Economía, Industria y Competitividad (Spain) through Grants No. FIS2015-66523-P, No. PGC2018-096606-B-100, and No. FIS2017-86007-C3-1-P is acknowledged.en
dc.format.extent14es
dc.identifier.bibliographicCitationPhysical review E, 100, 062604, Dec. 2019en
dc.identifier.doihttps://doi.org/10.1103/PhysRevE.100.062604
dc.identifier.issn2470-0045
dc.identifier.issn2470-0053 (online)
dc.identifier.publicationfirstpage1es
dc.identifier.publicationissue6 (062604)es
dc.identifier.publicationlastpage14es
dc.identifier.publicationtitlePHYSICAL REVIEW Een
dc.identifier.publicationvolume100es
dc.identifier.urihttps://hdl.handle.net/10016/30032
dc.identifier.uxxiAR/0000024340
dc.language.isoenges
dc.publisherAmerican Physical Societyen
dc.relation.projectIDGobierno de España. PGC2018-096606-B-100es
dc.relation.projectIDGobierno de España. FIS2017-86007-C3-1-Pes
dc.rights©2019 American Physical Societyen
dc.rights.accessRightsopen accessen
dc.subject.ecienciaMatemáticases
dc.subject.otherConfined mixturesen
dc.subject.otherParallel hard squaresen
dc.titleHighly confined mixtures of parallel hard squares: A density-functional-theory studyen
dc.typeresearch article*
dc.type.hasVersionVoR*
dspace.entity.typePublication
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