Diffusion behaviour of water confined in deformed carbon nanotubes.

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dc.contributor.authorMendonça, Bruno Henrique da Silva e
dc.contributor.authorFreitas, Débora Nazaré de
dc.contributor.authorKohler, Mateus Henrique
dc.contributor.authorBatista, Ronaldo Junio Campos
dc.contributor.authorBarbosa, Márcia Cristina Bernardes
dc.contributor.authorOliveira, Alan Barros de
dc.date.accessioned2019-06-10T13:56:02Z
dc.date.available2019-06-10T13:56:02Z
dc.date.issued2019
dc.description.abstractWe use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of eccentricity at 300 K. We found a water structural transition between tubular-like to single-file for (7,7) nanotubes associated with change from a high to low mobility regimes. Water is frozen when confined in a perfect (9,9) nanotube and it becomes liquid if such a nanotube is deformed above a certain threshold. Water diffusion enhancement (suppression) is related to a reduction (increase) in the number of hydrogen bonds. This suggests that the shape of the nanotube is an important ingredient when considering the dynamical and structural properties of confined water.pt_BR
dc.identifier.citationMENDONÇA, B. H. S. e et al. Diffusion behaviour of water confined in deformed carbon nanotubes. Physica A-Statistical Mechanics And Its Applications, v. 517, p. 491-498, mar. 2019. Disponível em: <https://www.sciencedirect.com/science/article/pii/S037843711831478X>. Acesso em: 19 mar. 2019.pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.physa.2018.11.042pt_BR
dc.identifier.issn0378-4371
dc.identifier.urihttp://www.repositorio.ufop.br/handle/123456789/11510
dc.identifier.uri2https://www.sciencedirect.com/science/article/pii/S037843711831478Xpt_BR
dc.language.isoen_USpt_BR
dc.rightsrestritopt_BR
dc.subjectConfined waterpt_BR
dc.subjectMobilitypt_BR
dc.titleDiffusion behaviour of water confined in deformed carbon nanotubes.pt_BR
dc.typeArtigo publicado em periodicopt_BR

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