title: Physical Properties and Hydrogen-Bonding Network of Water-Ethanol Mixtures from Molecular Dynamics Simulations.
abstract: While many numerical and experimental works were focused on water-ethanol mixtures at low ethanol concentration, this work reports predictions of a few physical properties (thermodynamical, interfacial, dynamical, and dielectrical properties) of water-ethanol mixture at high alcohol concentrations by means of molecular dynamics simulations. By using a standard force field a good agreement was found between experiment and molecular simulation. This was allowed us to explore the dynamics, structure, and interplay between both hydrogen-bonding networks of water and ethanol.
authors.affiliation: Institut de Physique de Rennes, UMR 6251 CNRS, Université de Rennes 1 , 263 avenue Général Leclerc, 35042 Rennes, France.
authors.forename: A
authors.initials: A
authors.lastname: Ghoufi
authors.affiliation: Institut de Physique de Rennes, UMR 6251 CNRS, Université de Rennes 1 , 263 avenue Général Leclerc, 35042 Rennes, France.
authors.forename: F
authors.initials: F
authors.lastname: Artzner
authors.affiliation: Institut de Chimie de Clermont-Ferrand, ICCF, UMR CNRS 6296 , BP 10448, F-63000 Clermont-Ferrand, France.
authors.forename: P
authors.initials: P
authors.lastname: Malfreyt