Related Experiment Video
Updated: Jan 2, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Equilibrium structures of water molecules confined within a multiply connected carbon nanotube: a molecular dynamics
Taehoon Kim1, Gwan Woo Kim, Hyunah Jeong
1Department of Chemistry, Sejong University, Seoul 05006, Korea. gunnkim@sejong.ac.kr sjang@sejong.ac.kr.
Abstract:
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.
Related Concept Videos
Resonance and Hybrid Structures
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Intermolecular Forces in Solutions
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
Molecular Shapes
Two regions of electron density in a diatomic...
Newman Projections
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Network Covalent Solids
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...

