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.

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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