Freitas, Débora Nazaré deMendonça, Bruno Henrique da Silva eKohler, Mateus HenriqueBarbosa, Márcia Cristina BernardesMatos, Matheus Josué de SouzaBatista, Ronaldo Junio CamposOliveira, Alan Barros de2022-03-032022-03-032020FREITAS, D. N. de et al. Water diffusion in carbon nanotubes under directional electric frields: coupling between mobility and hydrogen bonding. Chemical Physics, v. 537, artigo 110849, 2020. Disponível em: <https://www.sciencedirect.com/science/article/abs/pii/S0301010420301592>. Acesso em: 25 ago. 2021.0301-0104http://www.repositorio.ufop.br/jspui/handle/123456789/14627Molecular Dynamics simulations of water confined in carbon nanotubes subjected to external electric fields show that water mobility strongly depends on the confining geometry, the intensity and directionality of the electric field. While fields forming angles of 0° and 45° slow down the water dynamics by increasing organization, perpendicular fields can enhance water diffusion by decreasing hydrogen bond formation. For 1.2 diameter long nanotubes, the parallel field destroys the ice-like water structure increasing mobility. These results indicate that the structure and dynamics of confined water are extremely sensitive to external fields and can be used to facilitate filtration processes.en-USrestritoArtigo publicado em periodicohttps://www.sciencedirect.com/science/article/abs/pii/S0301010420301592https://doi.org/10.1016/j.chemphys.2020.110849