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Hydrogen bonding in supercritical water confined in carbon nanotubes

Autor
Gordillo, M. C.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Chemical physics letters
Data de publicació
2001-06-22
Volum
341
Número
3-4
Pàgina inicial
250
Pàgina final
254
DOI
https://doi.org/10.1016/S0009-2614(01)00504-8 Obrir en finestra nova
URL
https://www.sciencedirect.com/science/article/abs/pii/S0009261401005048 Obrir en finestra nova
Resum
We present molecular dynamics results on the hydrogen bond structure of water at supercritical conditions adsorbed inside carbon nanotubes (CN). Water was described by means of a flexible version of the simple point charge potential and the water–tube interaction was of the Lennard-Jones type. We found significative reductions in the average number of hydrogen bonds for all considered tubes with respect to bulk water. This effect is much more important than for confined water at ambient condit...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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