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Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties

Autor
Marti, J.; Guardia, E.; Nagy, G.; Gordillo, M. C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2006-11
Volum
110
Número
47
Pàgina inicial
23987
Pàgina final
23994
DOI
https://doi.org/10.1021/jp0647277 Obrir en finestra nova
URL
https://pubs.acs.org/doi/abs/10.1021/jp0647277 Obrir en finestra nova
Resum
Electric and dielectric properties and microscopic dynamics of liquid water confined between graphite slabs are analyzed by means of molecular dynamics simulations for several graphite-graphite separations at ambient conditions. The electric potential across the interface shows oscillations due to water layering, and the overall potential drop is about -0.28 V. The total dielectric constant is larger than the corresponding value for the bulklike internal region of the system. This is mainly due ...
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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