Toward a quasiphase transition in the single-file chain of water molecules: simple lattice model

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorDruchok, Maksym-
Autor(es): dc.creatorKrasnov, Volodymyr-
Autor(es): dc.creatorKrokhmalskii, Taras-
Autor(es): dc.creatorBufalo, Tatiana Cardoso e-
Autor(es): dc.creatorSouza, Sergio Martins de-
Autor(es): dc.creatorRojas, Onofre-
Autor(es): dc.creatorDerzhko, Oleg-
Data de aceite: dc.date.accessioned2026-02-09T12:38:29Z-
Data de disponibilização: dc.date.available2026-02-09T12:38:29Z-
Data de envio: dc.date.issued2023-06-29-
Data de envio: dc.date.issued2023-06-29-
Data de envio: dc.date.issued2022-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/58002-
Fonte completa do material: dc.identifierhttps://pubs.aip.org/aip/jcp/article/158/10/104304/2881478/Toward-a-quasiphase-transition-in-the-single-file-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1165362-
Descrição: dc.descriptionRecently, Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in the water dipoles orientation. We discuss further this temperature-driven quasiphase transition performing quantum chemical calculations and molecular dynamics simulations and, most importantly, suggesting a simple lattice model to reproduce the properties of the one-dimensional confined finite arrays of water molecules. The lattice model takes into account not only the short-range and long-range interactions but also the rotations in a narrow tube, and both ingredients provide an explanation for a temperature-driven orientational ordering of the water molecules, which persists within a relatively wide temperature range.-
Idioma: dc.languageen-
Publicador: dc.publisherACS Publishing-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceThe Journal of Chemical Physics-
Palavras-chave: dc.subjectQuantum chemical calculations-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectLattice models-
Palavras-chave: dc.subjectNanotubes-
Palavras-chave: dc.subjectStatistical thermodynamics-
Título: dc.titleToward a quasiphase transition in the single-file chain of water molecules: simple lattice model-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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