Equilibrium structures of water molecules confined within a multiply connected carbon nanotube: a molecular dynamics study
| Autor: | Gunn Kim, Taehoon Kim, Hyunah Jeong, Soonmin Jang, Gwan Woo Kim |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
Condensed Matter - Mesoscale and Nanoscale Physics Hydrogen bond FOS: Physical sciences General Physics and Astronomy 02 engineering and technology Carbon nanotube 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention Molecular dynamics law Chemical physics Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Molecule Boundary value problem Angstrom Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical chemistry chemical physics : PCCP. 22(1) |
| ISSN: | 1463-9084 |
| Popis: | 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 H2O 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. Comment: 7 pages, 5 figures, 2 tables, and supporting information |
| Databáze: | OpenAIRE |
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