Diffusion behavior of water confined in deformed carbon nanotubes

Autor:	Mendonça, Bruno H. S., de Freitas, Débora N., Köhler, Mateus H., Batista, Ronaldo J. C., Barbosa, Marcia C., de Oliveira, Alan B.
Rok vydání:	2018
Předmět:	Condensed Matter - Soft Condensed Matter
Druh dokumentu:	Working Paper
DOI:	10.1016/j.physa.2018.11.042
Popis:	We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7) nanotubes associated with a change from a high to low mobility regimes. The water which in the undeformed (9,9) nanotubes is frozen, becomes liquid for the distortion above a certain threshold. These water diffusion enhancement (suppresion) is related to a reduction (increase) in the number of hydrogen bonds. This suggests that the shape of the nanotube is a particularly important ingredient when considering the dynamical and structural properties of confined water. Comment: 16 pages, 9 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1803.01084 Zobrazit plný text záznamu View this record from Arxiv