Structural and dynamical properties of water confined in carbon nanotubes

Abstract

Structural and dynamical properties of water confined in carbon nanotubes are investigated by classical molecular dynamics simulations. It is found that density and self-diffusion coefficients of water depend on the diameter of confinant nanotube and exhibit anomalous behavior in narrow tubes. It is shown that water forms several different orderings inside the nanotube channel and these arrangements impact on the energetics of hydrogen bonds. Considering the relationship between the geometry of hydrogen bonds and their energetics, a discussion on the dynamics of enclosed water is presented.

Adsorption of sulfamethoxazole and 17β-estradiol by carbon nanotubes/CoFe2O4 composites

“…It was reported that the global market for CNTs was approximately 90.5 million dollars in 2010, and global revenues will exceed 1 billion dollars by 2015 [2]. In addition, owing to their large surface area, excellent stability, and rich surface functionalities, CNTs have been considered as extremely superior adsorbents [3][4][5][6]. The adsorption of heavy metals, organic pollutants, and natural organic matters by CNTs has been widely reported [4,[7][8][9][10].…”

Structure and Transport Properties of Water and Hydrated Ions in Nano‐Confined Channels

“…In CNTs, the water flows in spiral-like chain [77,78] or n-gonal rings, [79] where n increases with the diameter of the nanotube. [65,81,82] However, the density oscillation never disappears aside the solid walls. [80] In other materials, both tubes and slits, water can also be found to form layered structure, especially aside the solid/liquid interface.…”

“…[65,66] It has been reported that the water structure is drastically changeful and sensitive to the confinement dimension, wall wettability, charges, etc. With the hydrogen bond network, the molecular arrangement of water is closely linked with the local density.…”

“…With the hydrogen bond network, the molecular arrangement of water is closely linked with the local density. [65,66] It has been reported that the water structure is drastically changeful and sensitive to the confinement dimension, wall wettability, charges, etc. [67][68][69] When the confinement is strong enough, the original HB structure of water is broken up and new microstructures are formed as a result.…”

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

“…In particular, the confinement processes modifies the properties of the confined molecules in different ways. [16][17][18][19][20] In previous studies, we investigated the local influence of CNT's walls on small molecules H 2 21,22 and F 2 . 23 The former molecule H 2 allowed us to study the effect of the confinement on the electron of the single bond H-H.…”