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Hydrogen bond structure of liquid water confined in nanotubes

Autor
Gordillo, M. C.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Chemical physics letters
Data de publicació
2000-10-27
Volum
329
Número
5-6
Pàgina inicial
341
Pàgina final
345
DOI
https://doi.org/10.1016/S0009-2614(00)01032-0 Obrir en finestra nova
URL
https://www.sciencedirect.com/science/article/abs/pii/S0009261400010320 Obrir en finestra nova
Resum
The effects of confinement in nanotubes on the hydrogen bond structure of liquid water are studied by molecular dynamics simulation. Water has been described by means of a flexible version of the SPC potential of Berendsen et al. The carbon nanotube is modeled by a soft potential wall of the Lennard-Jones type. Our results indicate that the averaged number of hydrogen bonds decreases when we compare with bulk water and it is roughly independent of the tube radius excepting for very narrow tubes,...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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