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Microscopic dynamics of confined supercritical water

Autor
Marti, J.; Gordillo, M. C.
Tipus d'activitat
Article en revista
Revista
Chemical physics letters
Data de publicació
2002-03-12
Volum
354
Número
3-4
Pàgina inicial
227
Pàgina final
232
DOI
https://doi.org/10.1016/S0009-2614(02)00064-7 Obrir en finestra nova
URL
https://www.sciencedirect.com/science/article/abs/pii/S0009261402000647 Obrir en finestra nova
Resum
We present the first study of the microscopic dynamics of confined supercritical water. Our results have been obtained by molecular dynamics simulations of supercritical water adsorbed inside carbon nanotubes. Water–water interactions were accounted by means of a flexible simple point charged potential whereas water–carbon interactions were modeled by Lennard-Jones forces. Diffusion coefficients and relaxation times of water molecules have been analyzed. Absorption lineshapes indicate that m...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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