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Dynamics in hydrogen bonded liquids: water and alcohols

Author
Guardia, E.; Marti, J.; Padro, J.; Saiz, L.; Komolkin, A.
Type of activity
Journal article
Journal
Journal of molecular liquids
Date of publication
2002-04
Volume
96-97
First page
3
Last page
17
DOI
https://doi.org/10.1016/S0167-7322(01)00342-7 Open in new window
URL
https://www.sciencedirect.com/science/article/pii/S0167732201003427?via%3Dihub Open in new window
Abstract
Molecular dynamics (MD) has been revealed as a powerful tool to investigate the structure and dynamics of hydrogen bonded liquids. This paper reviews recent works in which MD simulations have been used to study the influence of hydrogen bonding on different dynamic properties of liquid water and alcohols. The analysed properties include intermolecular vibrations, self-diffusion coefficients and reorientational correlation times. Finally, we present a MD study of the translational and reorientati...
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants