Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt
 

Summary: Interfacial water: A first principles molecular dynamics study
of a nanoscale water film on salt
Li-Min Liu,1
Matthias Krack,2
and Angelos Michaelides1,a
1
Department of Chemistry and London Centre for Nanotechnology, University College London,
London WC1E 6BT, United Kingdom
2
Paul Scherrer Institut, CH-5232 Villigen-PSI, Switzerland
Received 2 February 2009; accepted 20 May 2009; published online 17 June 2009
Density functional theory DFT molecular dynamics simulations of a thin 15 water film on
NaCl 001 have been performed, with the aim of understanding the structural and dynamic
properties of this important interfacial water system. The interaction of the water film with the
surface orders the water molecules in the immediate vicinity of the interface. This is reflected by
oscillations in the planar-averaged water density distribution along the surface normal that extend to
about 8 from the surface. The interaction with the substrate leaves many of the water molecules
in the immediate vicinity with broken hydrogen bonds and as a consequence considerably reduced
dipole moments. Indeed a clear correlation between the number of hydrogen bonds which a water
molecule is involved in and its dipole moment for both water on NaCl and bulk water is observed.

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry