Ab initio molecular dynamics simulation of liquid water and water-vapor interface

P.D. Vassilev, C.B. Hartnig, M.T.M. Koper, F.G. Frechard, R.A. Santen, van

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Abstract

The results of ab initio molecular dynamics simulations of liquid water and liquid water-vapor interface using the Perdew- Wang 91 (PW91) exchange-correlation functional are presented. The structural and transport properties of liquid water are comparable to the previous results using Becke-Lee-Yang-Parr (BLYP) functional and experimental data. The shape and the position of the first peak in the oxygen-oxygen radial distribution function is in good agreement with the most recent neutron diffraction data. The ab initio molecular dynamics simulation of liquid water-vapor interface, which is the first of its kind, suggests a preferred orientation of the surface water dipole towards the bulk region. (C) 2001 American Institute of Physics
Original languageEnglish
Pages (from-to)9815-9820
JournalJournal of Chemical Physics
Volume115
Issue number21
DOIs
Publication statusPublished - 2001

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