Order-disorder transition in a two-dimensional associating lattice gas

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dc.creatorAlexandre Penteado Furlan
dc.creatorTiago José de Oliveira
dc.creatorJürgen Fritz Stilck
dc.creatorRonald Dickman
dc.date.accessioned2022-05-17T19:15:02Z
dc.date.accessioned2025-09-09T00:46:52Z
dc.date.available2022-05-17T19:15:02Z
dc.date.issued2019-08-08
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.identifier.doihttps://doi.org/10.1103/PhysRevE.100.022109
dc.identifier.issn2470-0053
dc.identifier.urihttps://hdl.handle.net/1843/41772
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofPhysical Review E
dc.rightsAcesso Restrito
dc.subjectFenômenos críticos
dc.subjectGás de rede
dc.subjectTransições de fases
dc.subjectMétodo de Monte Carlo
dc.subject.otherFenômenos críticos
dc.subject.otherPhase transitions
dc.subject.otherGás em rede
dc.subject.otherUniversalidade
dc.subject.otherAmostragem entrópica
dc.subject.otherMonte Carlo simulation
dc.titleOrder-disorder transition in a two-dimensional associating lattice gas
dc.typeArtigo de periódico
local.citation.epage022109-12
local.citation.issue2
local.citation.spage022109-1
local.citation.volume100
local.description.resumoWe study an associating lattice gas (ALG) using Monte Carlo simulation on the triangular lattice and semianalytical solutions on Husimi lattices. In this model, the molecules have an orientational degree of freedom and the interactions depend on the relative orientations of nearest-neighbor molecules, mimicking the formation of hydrogen bonds. We focus on the transition between the high-density liquid (HDL) phase and the isotropic phase in the limit of full occupancy, corresponding to chemical potential μ→∞, which has not yet been studied systematically. Simulations yield a continuous phase transition at τc = kBTc/γ = 0.4763(1) (where −γ is the bond energy) between the low-temperature HDL phase, with a nonvanishing mean orientation of the molecules, and the high-temperature isotropic phase. Results for critical exponents and the Binder cumulant indicate that the transition belongs to the three-state Potts model universality class, even though the ALG Hamiltonian does not have the full permutation symmetry of the Potts model. In contrast with simulation, the Husimi lattice analyses furnish a discontinuous phase transition, characterized by a discontinuity of the nematic order parameter. The transition temperatures (τc = 0.51403 and 0.51207 for trees built with triangles and hexagons, respectively) are slightly higher than that found via simulation. Since the Husimi lattice studies show that the ALG phase diagram features a discontinuous isotropic-HDL line for finite μ, three possible scenarios arise for the triangular lattice. The first is that in the limit μ→∞the first-order line ends in a critical point; the second is a change in the nature of the transition at some finite chemical potential; the third is that the entire line is one of continuous phase transitions. Results from other ALG models and the fact that mean-field approximations show a discontinuous phase transition for the three-state Potts model (known to possess a continuous transition) lends some weight to the third alternative.
local.identifier.orcidhttps://orcid.org/0000-0002-9994-5383
local.identifier.orcidhttps://orcid.org/0000-0002-3204-1953
local.identifier.orcidhttps://orcid.org/0000-0003-2378-9393
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://journals.aps.org/pre/abstract/10.1103/PhysRevE.100.022109

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