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Phys Rev Lett. 2003 May 16;90(19):195503. Epub 2003 May 15.

Water alignment and proton conduction inside carbon nanotubes.

Author information

1
Scientific Simulation and Modeling Group, Zyvex Corporation, Richardson, Texas 75081, USA. dmann@zyvex.com

Abstract

First-principles molecular dynamics simulations have been carried out to investigate the structure, electronic properties, and proton conductivity of water confined inside single-walled carbon nanotubes. The simulations predict the formation of a strongly connected one-dimensional hydrogen-bonded water wire resulting in a net electric dipole moment directed along the nanotube axis. An excess proton injected into the water wire is found to be significantly stabilized, relative to the gas phase, due to the high polarizability of the carbon nanotube.

PMID:
12785955
DOI:
10.1103/PhysRevLett.90.195503
[Indexed for MEDLINE]

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