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High temperature behavior of water inside flat graphite nanochannels

Autor
Gordillo, M. C.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Physical review B: condensed matter and materials physics
Data de publicació
2007-02
Volum
75
Número
08
Pàgina inicial
5436.1
Pàgina final
5436.5
DOI
https://doi.org/10.1103/PhysRevB.75.085406 Obrir en finestra nova
URL
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.085406 Obrir en finestra nova
Resum
By means of molecular dynamics calculations performed at high temperatures, we were able to calculate the phase diagram of liquid water confined inside narrow graphite channels. We found stable liquid phases all the way to 398K, failing to reach the critical temperature for all of the systems under consideration. We also analyzed how the temperature variations in the range of 298 to 398K affected the hydrogen bond network and found that the main variation in the infrared spectra of confined wate...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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