ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Dynamics of the hydrogen bond network in liquid water

G. Sutmann, R. Vallauri.

Journal of Molecular Liquids, 98-99, 213-224, (2002)


The dynamics of the hydrogen bonded network in liquid water is studied by means of molecular dynamics simulations for the SPC/E water model at different thermodynamic conditions. The n-folded hydrogen bond coordination of single molecules and the life time of such configurations is studied by correlation functions. A special focus is put on the dynamics of associated trimers. A velocity projection technique is applied to study the trimer dynamics and to interpret the corresponding velocity-autocorrelation function of single molecules.

DOI: 10.1016/S0167-7322(01)00320-8
Download BibTEX

┬ź back