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Title: Water diffusion in carbon nanotubes under directional electric frields : coupling between mobility and hydrogen bonding.
Authors: Freitas, Débora Nazaré de
Mendonça, Bruno Henrique da Silva e
Kohler, Mateus Henrique
Barbosa, Márcia Cristina Bernardes
Matos, Matheus Josué de Souza
Batista, Ronaldo Junio Campos
Oliveira, Alan Barros de
Issue Date: 2020
Citation: FREITAS, 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: <>. Acesso em: 25 ago. 2021.
Abstract: Molecular 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.
ISSN: 0301-0104
Appears in Collections:DEFIS - Artigos publicados em periódicos

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