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Structural and dynamic properties of water confined inside a single-walled carbon nanotube - Molecular dynamics study

Kosmider M., Sokol M., Dendzik Z., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 2

475--481

Atomically detailed molecular dynamics simulation has been performed to study structural and dynamical properties of the cluster of water molecules (H2O)(80) confined inside an open-ended single-walled (10,10) carbon nanotube (SWNT). The structural and dynamical properties of the confined cluster have been compared with the analogous results for an unconfined cluster of water molecules.