Molecular dynamics simulations of water-ethanol mixtures. I. Composition trends in thermodynamic properties
D. Benavides Bautista,
M. Aguilar,
O. Pizio
Abstract:We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the TraPPE data basis for the ethanol molecule combined with the TIP4P-2005 and SPC/E water models is considered. We restrict our calculations to atmospheric pressure, 0.1013 MPa, and room temperature, 298.15 K. Composition trends of the behavior of density, excess mixing volu… Show more
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