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Time-dependent properties of liquid water isotopes adsorbed in carbon nanotubes

Autor
Marti, J.; Gordillo, M. C.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2001-06
Volum
114
Número
23
Pàgina inicial
10486
Pàgina final
10492
DOI
https://doi.org/10.1063/1.1373646 Obrir en finestra nova
URL
https://aip.scitation.org/doi/10.1063/1.1373646 Obrir en finestra nova
Resum
Dynamics of liquid water and its isotopes when adsorbed inside carbon nanotubes of different radii is studied by means of molecular dynamics simulations. Water molecules have been modeled with a flexible simple point charged (SPC) potential while carbon forces were accounted for with Lennard–Jones-type potentials. Diffusive behavior and the librational, rotational, intra- and intermolecular motions of the constrained molecules have been investigated by means of the spectral densities computed ...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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