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Liquid water confined in carbon nanochannels at high temperatures

Autor
Nagy, G.; Gordillo, M. C.; Guardia, E.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2007-11
Volum
111
Número
43
Pàgina inicial
12524
Pàgina final
12530
DOI
https://doi.org/10.1021/jp073193m Obrir en finestra nova
URL
https://pubs.acs.org/doi/10.1021/jp073193m Obrir en finestra nova
Resum
Structure, hydrogen bonding, electrostatics, dielectric, and dynamical properties of liquid water confined in flat graphene nanochannels are investigated by molecular dynamics simulations. A wide range of temperatures (between 20 and 360 °C) have been considered. Molecular structure suffers substantial changes when the system is heated, with a significant loss of structure and hydrogen bonding. In such case, the interface between adsorbed and bulk-like water has a marked tendency to disappear, ...
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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