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Título : | Diffusion behaviour of water confined in deformed carbon nanotubes. |
Autor : | Mendonça, Bruno Henrique da Silva e Freitas, Débora Nazaré de Kohler, Mateus Henrique Batista, Ronaldo Junio Campos Barbosa, Márcia Cristina Bernardes Oliveira, Alan Barros de |
Palabras clave : | Confined water Mobility |
Fecha de publicación : | 2019 |
Citación : | MENDONÇA, 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. |
Resumen : | We 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. |
URI : | http://www.repositorio.ufop.br/handle/123456789/11510 |
metadata.dc.identifier.uri2: | https://www.sciencedirect.com/science/article/pii/S037843711831478X |
metadata.dc.identifier.doi: | https://doi.org/10.1016/j.physa.2018.11.042 |
ISSN : | 0378-4371 |
Aparece en las colecciones: | DEFIS - Artigos publicados em periódicos |
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Fichero | Descripción | Tamaño | Formato | |
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ARTIGO_DifusionBehaviourWater.pdf Restricted Access | 2,52 MB | Adobe PDF | Visualizar/Abrir |
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