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

The results of ab initio molecular dynamics simulations of liquid water and liquid water-vapor interface using the Perdew-Wang 91 (PW91) exchange-corr elation functional are presented. The structural and transport properties o f 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 goo d agreement with the most recent neutron diffraction data. The ab initio mo lecular dynamics simulation of liquid water-vapor interface, which is the f irst of its kind, suggests a preferred orientation of the surface water dip ole towards the bulk region. (C) 2001 American Institute of Physics.