Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 131, Issue -, Pages 158-162Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2006.08.052
Keywords
aqueous mixtures; water-alcohol mixtures; primitive models; pseudo-hard body fluids; excess mixing properties; Partial molar quantities
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Molecular simulations on water-methanol mixtures were performed over the entire concentration range using primitive models that descend from realistic molecular models of both compounds. Since the primitive models reproduce, even semi-quantitatively, the structure of the pure compounds, the primary goal was to examine what thermodynamic features they are able to capture. Comparison of simulation data shows that the primitive and realistic models yield, qualitatively, the same behavior and that both fail to produce a minimum of the partial molar volume of methanol at low concentrations. Reasons for this failure along with details on the relation between specific intermolecular interactions and observed phenomena are discussed. (C) 2006 Elsevier B.V. All rights reserved.
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