Water diffusion in rough carbon nanotubes
View/ Open
Date
2020Author
Type
Abstract
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between ...
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant. ...
In
The journal of chemical physics. New York. Vol. 152, no. 2 (Jan. 2020), 024708, 7 p.
Source
Foreign
Collections
-
Journal Articles (39123)Exact and Earth Sciences (5955)
This item is licensed under a Creative Commons License