Equilibrium and kinetics: water confined in carbon nanotubes as one-dimensional lattice gas.

Zhou, Xin; Li, Cheng-Quan; Iwamoto, Mitsumasa

Zhou, Xin; Li, Cheng-Quan; Iwamoto, Mitsumasa.

Afiliación

Zhou X; Department of Physical Electronics, Tokyo Institute of Technology, O-okayama 2-12-1-S3-33, Meguro-ku, Tokyo 152-8552, Japan. zhou@mpip-mainz.mpg.de

J Chem Phys ; 121(16): 7996-8002, 2004 Oct 22.

Article en En | MEDLINE | ID: mdl-15485262

RESUMEN

We present a simple one-dimensional lattice gas model, which describes very well the equilibrium and kinetic behaviors of water confined in a thin carbon nanotube found in an atomistic molecular dynamics simulation [G. Hummer, J. C. Rasaiah, and J. P. Noworyta, Nature (London), 414, 188 (2001)]. The model parameters correspond to various physical interactions and can be calculated or estimated by using statistical mechanics. Then, the roles of all interactions in the water filling, emptying, and transporting processes are clearly understood. Our results indicate that the interaction from the water molecules outside the nanotube plays a key role in these processes and the interaction can be simply treated as an average effect of the bulk water.

Asunto(s)

Gases/química; Modelos Químicos; Nanotubos de Carbono/química; Agua/química; Cinética

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Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Agua / Nanotubos de Carbono / Gases / Modelos Químicos Idioma: En Revista: J Chem Phys Año: 2004 Tipo del documento: Article País de afiliación: Japón Pais de publicación: Estados Unidos

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