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Dynamics of hydrogen bonded liquids by molecular dynamics computer simulation


Within the German-Italian bilateral program, VIGONI, sponsered by the German DAAD and the Italian CRUI, the aim of the project is to understand the molecular mechanisms, responsible for the sound propagation in hydrogen bonded liquids. To get insight into the phenomenon of sound propagation, molecular dynamics simulations are used, from where collective properties, e.g. current correlation functions, are calculated. One important question, which has to be answered, is the transition from the hydrodynamic regime (very small wavenumbers) to the microscopic regime (large wavenumbers), which requires large system sizes to be simulated. Thereby it is one aim to develop fast methods both for the integrators and the treatment of the electrostatic long-range interactions, which have to be treated explicitly in polar liquids.

Furthermore, the cooperativity of hydrogen bonded clusters in the bulk liquid is studied both in the framework of instantaneous normal mode analysis and a velocity projection technique, which allow to distinguish different types of collective vibrational modes in the liquid and to interprete experimental spectra in detail. An outline of the cluster analysis and some movies of cluster motions is found here.

Partners / Grants

The project was funded by the German Academic Exchange Service DAAD and the Italian CRUI.

The grant period was January 2000 until December 2001.


  • D. Bertolini, G. Sutmann, A. Tani and R. Vallauri.
    Viscous vs. Elastic Response of Hydrogen bonded Liquids: Collective Dynamics in HF. Phys. Rev. Lett. 81, 2080-2083 (1998).
  • G. Sutmann and R. Vallauri.
    Hydrogen bonded clusters in the liquid phase: I. Analysis of the velocity correlation function of water triplets. J. Phys.: Cond. Matt. 10, 9231-9240 (1998).
  • U. Balucani, D. Bertolini, G. Sutmann, A. Tani and R. Vallauri.
    Velocity correlations in liquid hydrogen fluoride. J. Chem. Phys. 111, 4663-4671 (1999).
  • U. Balucani, G. Garberoglio, G. Sutmann and R. Vallauri.
    Analysis of single molecule dynamics in liquid HF. Chem. Phys. Lett. 315, 109-114 (1999).
  • U. Balucani, D. Pasqualini, G. Sutmann and R. Vallauri.
    The collective dynamical properties of HCl: the transverse current correlation function. J. Chem. Phys. 114, 8467-8472 (2001).
  • G. Garberoglio, D. Pasqualini, G. Sutmann and R. Vallauri.
    Dynamical properties of hydrogen bonded liquids. J. Mol. Liq. 96-97, 19-29 (2002).
  • G. Sutmann and R. Vallauri.
    Dynamics of the hydrogen bond network in liquid water. J. Mol. Liq. 98-99, 215-226 (2002).