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Issue 32, 2008
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Watermethanol mixtures: topology of hydrogen bonded network

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Molecular dynamics simulation has been performed to study the structure of watermethanol mixtures. Besides the evaluation of partial radial distribution functions describing the hydrogen-bonded structure of the mixtures with different composition, the statistical analysis of configurations was introduced resulting in a new insight in the clustering properties and topology of hydrogen-bonded network. The results have shown that mixtures of methanol and water exhibit extended structures in solution. At low methanol concentration the water molecules form a percolated network, the methanol molecules are incorporated as monomers or short chains and together form a percolated system. In methanol-rich mixtures short water chains and longer methanol chains build up the hydrogen-bonded clusters in the system. On the basis of the statistical analysis of configurations obtained from molecular dynamics simulation it has been found that more methanol molecules are connected to non-cyclic entities, while more water molecules form rings that might have been predicted on the basis of the stoichiometry of the mixtures. This finding can be explained by the presence of microscopic configurational inhomogeneity in watermethanol mixtures.

Graphical abstract: Water–methanol mixtures: topology of hydrogen bonded network

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Publication details

The article was received on 16 May 2008, accepted on 12 Jun 2008 and first published on 08 Jul 2008

Article type: Paper
DOI: 10.1039/B808326F
Citation: Phys. Chem. Chem. Phys., 2008,10, 5004-5011
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    Watermethanol mixtures: topology of hydrogen bonded network

    I. Bakó, T. Megyes, S. Bálint, T. Grósz and V. Chihaia, Phys. Chem. Chem. Phys., 2008, 10, 5004
    DOI: 10.1039/B808326F

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