<i>Ab initio</i> molecular dynamics simulation of liquid water and water–vapor interface

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.