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High temperature behavior of water inside flat graphite nanochannels

Author
Gordillo, M. C.; Marti, J.
Type of activity
Journal article
Journal
Physical review B: condensed matter and materials physics
Date of publication
2007-02
Volume
75
Number
08
First page
5436.1
Last page
5436.5
DOI
https://doi.org/10.1103/PhysRevB.75.085406 Open in new window
URL
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.085406 Open in new window
Abstract
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...
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants