Mendonça, Bruno Henrique da Silva eFreitas, Débora Nazaré deKohler, Mateus HenriqueBatista, Ronaldo Junio CamposBarbosa, Márcia Cristina BernardesOliveira, Alan Barros de2019-06-102019-06-102019MENDONÇA, 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. 2019.0378-4371http://www.repositorio.ufop.br/handle/123456789/11510We 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.en-USrestritoConfined waterMobilityArtigo publicado em periodicohttps://www.sciencedirect.com/science/article/pii/S037843711831478Xhttps://doi.org/10.1016/j.physa.2018.11.042