High temperature behavior of water inside flat graphite nanochannels

摘要

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 398 K, 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 398 K affected the hydrogen bond network and found that the main variation in the infrared spectra of confined water at high temperatures was the forward shifting of the bending peak.