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Three-Dimensional patchy lattice model for empty fluids

2012-12-28Journal article Restricted access
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dc.contributor.authorAlmarza, N. G.
dc.contributor.authorTavares, Jose
dc.contributor.authorNoya, E. G.
dc.contributor.authorGama, Margarida
dc.date.accessioned2015-09-08T15:48:37Z
dc.date.available2015-09-08T15:48:37Z
dc.date.issued2012-12-28
dc.description.abstractThe phase diagram of a simple model with two patches of type A and ten patches of type B (2A10B) on the face centred cubic lattice has been calculated by simulations and theory. Assuming that there is no interaction between the B patches the behavior of the system can be described in terms of the ratio of the AB and AA interactions, r. Our results show that, similarly to what happens for related off-lattice and two-dimensional lattice models, the liquid-vapor phase equilibria exhibit reentrant behavior for some values of the interaction parameters. However, for the model studied here the liquid-vapor phase equilibria occur for values of r lower than 1/3, a threshold value which was previously thought to be universal for 2AnB models. In addition, the theory predicts that below r = 1/3 (and above a new condensation threshold which is < 1/3) the reentrant liquid-vapor equilibria are so extreme that it exhibits a closed loop with a lower critical point, a very unusual behavior in single-component systems. An order-disorder transition is also observed at higher densities than the liquid-vapor equilibria, which shows that the liquid-vapor reentrancy occurs in an equilibrium region of the phase diagram. These findings may have implications in the understanding of the condensation of dipolar hard spheres given the analogy between that system and the 2AnB models considered here.por
dc.identifier.citationALMARZA, N. G.; [et al] – Three-Dimensional patchy lattice model for empty fluids. Journal of Chemical Physics. ISSN: 0021-9606. Vol. 137, nr. 24 (2012)por
dc.identifier.doi10.1063/1.4771591
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/10400.21/5128
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherAmer Inst Physicspor
dc.relationDirección General de Investigación Científica y Técnica - FIS2010-15502
dc.relationDirección General de Universidades e Investigación de la Comunidad de Madrid - S2009/ESP-1691
dc.relationFCT - PEst-OE/FIS/UI0618/2011
dc.relationFCT - PTDC/FIS/098254/2008
dc.subjectDirectional Attractive Forcespor
dc.subjectCritical-Pointpor
dc.subjectMonte-Carlopor
dc.subjectCoexistencepor
dc.subjectParticlespor
dc.titleThree-Dimensional patchy lattice model for empty fluidspor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.issue24por
oaire.citation.titleJournal of Chemical Physicspor
oaire.citation.volume137por
person.familyNameTavares
person.familyNameTelo da Gama
person.givenNameJose
person.givenNameMargarida Maria
person.identifierhttps://scholar.google.pt/citations?user=OrsjRkYAAAAJ&hl=pt-PT
person.identifier.ciencia-id371D-51C6-975C
person.identifier.ciencia-idB811-A73C-181F
person.identifier.orcid0000-0002-1509-9707
person.identifier.ridA-2891-2009
person.identifier.scopus-author-id35621140500
person.identifier.scopus-author-id0000-0001-8849-9990
rcaap.rightsclosedAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublication21fb8ec6-5b23-4df8-ba97-32256495d24d
relation.isAuthorOfPublication4fde2efd-f48f-4419-b383-74945fb2db28
relation.isAuthorOfPublication.latestForDiscovery21fb8ec6-5b23-4df8-ba97-32256495d24d

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