Ab-initio simulations of liquid water: dielectric and hydrophobic effects

COFFEE_KLATCH  · Invited

Abstract

Hydrogen bonds are at the origin of many special properties of water. In this talk I will show how extensive \textit{ab-initio} molecular dynamics simulations and simple theoretical models give insight on the structure and dynamics of the H-bond network. I will discuss in particular: (a) a study of the dielectric properties of water, based on simulations under a finite applied electric field, and (b) a study of the molecular origin of the hydrophobic effect, based on simulations of a solvated methane pair.

*Work partially supported by NSF through grant ITR-CHE-012432, by ONR through grant N00014-01-1-1061, and by NASA-BIMAT through grant NCC 1-02037

–

Authors

  • Roberto Car

    • Princeton Inst. for the Science and Tech. of Materials, Princeton University, Princeton NJ 08544
    • Department of Chemistry, Princeton University
    • Department of Chemistry and Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, USA
    • Princeton University