Equilibrium structures of water molecules confined within a multiply connected carbon nanotube: a molecular dynamics study

Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In this paper, we report a classical molecular dynamics study of...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020-01, Vol.22 (1), p.252-257
Main Authors: Kim, Taehoon, Kim, Gwan Woo, Jeong, Hyunah, Kim, Gunn, Jang, Soonmin
Format: Article
Language:English
Subjects:
Boundary conditions
Carbon
Carbon nanotubes
Chemical bonds
Dynamic structural analysis
Hydrogen bonding
Hydrogen bonds
Molecular dynamics
Water chemistry
Y junctions
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Summary:Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In this paper, we report a classical molecular dynamics study of the equilibrium structural arrangement of water molecules confined in a multiply connected carbon nanotube (MCCNT) containing two Y-junctions. We investigate the structural arrangement of the water molecules in the MCCNT in terms of the density of water molecules and the average number of hydrogen bonds per water molecule. Our results show that the structural rearrangement of the H 2 O molecules takes place several angstroms ahead of the Y-junction, rather than only at the CNT junction itself. This phenomenon arises because it is difficult to match the boundary condition for hydrogen bonding in the region where two different hydrogen-bonded structures are interconnected with each other. Molecular dynamics simulations of water molecules inside the multiply connected carbon nanotube.
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp05006j