Water diffusion in carbon nanotubes : interplay between confinement, surface deformation, and temperature.

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Autor(es): dc.creatorMendonça, Bruno Henrique da Silva e-
Autor(es): dc.creatorTernes, Patricia-
Autor(es): dc.creatorSalcedo, Evy-
Autor(es): dc.creatorOliveira, Alan Barros de-
Autor(es): dc.creatorBarbosa, Márcia Cristina Bernardes-
Data de aceite: dc.date.accessioned2025-08-21T15:35:19Z-
Data de disponibilização: dc.date.available2025-08-21T15:35:19Z-
Data de envio: dc.date.issued2022-03-03-
Data de envio: dc.date.issued2022-03-03-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/jspui/handle/123456789/14625-
Fonte completa do material: dc.identifierhttps://aip.scitation.org/doi/10.1063/5.0031084-
Fonte completa do material: dc.identifierhttps://doi.org/10.1063/5.0031084-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1019084-
Descrição: dc.descriptionIn this article, we investigate, through molecular dynamics simulations, the diffusion behavior of the TIP4P/2005 water confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied as 210 ≤ T ≤ 380 K. The results of our simulations reveal that water presents a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line, which leads to its mobility independent of the activation energy.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsrestrito-
Título: dc.titleWater diffusion in carbon nanotubes : interplay between confinement, surface deformation, and temperature.-
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