Molecular Dynamics Simulation of the Hydrogen Bonding Structure of Water Molecules inside Carbon Nanotube

摘要

The structure of water molecules inside (6, 6) carbon nanotube under two different conditions are studied using molecular dynamics simulation. The structural and thermodynamic properties of the single-file water chain along the nanotube help to determine the hydrogen bonds between water molecules inside the channel. The properties of the systems show that induced pressure and ionic environment have similar effects on the structure of the inner water molecules. However, the Na~+ and Cl~- ions lead the number of hydrogen bonds inside the nanotube to fluctuate a little more greatly than that under the induced pressure.