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Physical Properties and Hydrogen-Bonding Network of Water-Ethanol Mixtures from Molecular Dynamics Simulations
A Ghoufi1, F Artzner1, P Malfreyt2
1Institut de Physique de Rennes, UMR 6251 CNRS, Université de Rennes 1 , 263 avenue Général Leclerc, 35042 Rennes, France.
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.
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