J. Mol. Liq. in press (2001)

Dynamics in hydrogen bonded liquids: water and alcohols

E. Guardia(a), J. Marti(a), J.A. Padro(b), Leonor Saiz(c), and A.V. Komolkin(d)

(a) Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Sor Eulàlia d'Anzizu s.n., B4-B5, 08034, Barcelona, Spain.

(b) Departament de Física Fonamental, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.,

(c) Center for Molecular Modeling, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 USA

(d) Institute of Physics, St. Petersburg State University, 198904 St. Petersburg, Russia.

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 study of the translational and reorientational dynamics of supercooled water at pressures up to 400 MPa. The influence of hydrogen bonding on the anomalous behaviour of the dynamic properties of liquid water at high pressures and low temperatures is discussed.