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dc.creatorDruchok, Maksym-
dc.creatorKrasnov, Volodymyr-
dc.creatorKrokhmalskii, Taras-
dc.creatorBufalo, Tatiana Cardoso e-
dc.creatorSouza, Sergio Martins de-
dc.creatorRojas, Onofre-
dc.creatorDerzhko, Oleg-
dc.date.accessioned2023-06-29T19:00:51Z-
dc.date.available2023-06-29T19:00:51Z-
dc.date.issued2023-
dc.identifier.citationDRUCHOK, M. et al. Toward a quasiphase transition in the single-file chain of water molecules: simple lattice model. The Journal of Chemical Physics, [S.l.], v. 158, 2023.pt_BR
dc.identifier.urihttps://pubs.aip.org/aip/jcp/article/158/10/104304/2881478/Toward-a-quasiphase-transition-in-the-single-filept_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/58002-
dc.description.abstractRecently, 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.pt_BR
dc.languageen_USpt_BR
dc.publisherACS Publishingpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceThe Journal of Chemical Physicspt_BR
dc.subjectQuantum chemical calculationspt_BR
dc.subjectDensity functional theorypt_BR
dc.subjectMolecular dynamicspt_BR
dc.subjectLattice modelspt_BR
dc.subjectNanotubespt_BR
dc.subjectStatistical thermodynamicspt_BR
dc.titleToward a quasiphase transition in the single-file chain of water molecules: simple lattice modelpt_BR
dc.typeArtigopt_BR
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