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

被引：65

作者：

Vassilev, P ^{[1
]}

Hartnig, C ^{[1
]}

Koper, MTM ^{[1
]}

Frechard, F ^{[1
]}

van Santen, RA ^{[1
]}

机构：

[1] Eindhoven Univ Technol, Schuit Inst Catalysis, Inorgan Chem & Catalysis Lab, NL-5600 MB Eindhoven, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 21期

关键词：

D O I：

10.1063/1.1413515

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：9815 / 9820

页数：6