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  • Title: Incomplete mixing versus clathrate-like structures: a molecular view on hydrophobicity in methanol-water mixtures.
    Author: Benson SP, Pleiss J.
    Journal: J Mol Model; 2013 Aug; 19(8):3427-36. PubMed ID: 23686282.
    Abstract:
    The underlying molecular mechanisms of macroscopic excess properties were studied by molecular dynamics simulations for different compositions of methanol-water mixtures. Structural data (nearest neighbor relationships, clustering analysis) and dynamic data (hydrogen bond lifetimes, rotational autocorrelation, translational diffusion) were evaluated. Nearest neighbor relationships provide quantitative evidence and a pictorial description of incomplete mixing at the molecular level as a source for mixture anomalies, while a comparative study of water surrounding methyl moieties versus water in the bulk-like environment provides evidence against the hydrophobicity model of clathrate-like hydration. Furthermore, the formation or breakdown of the system-wide hydrogen bonding network at a critical threshold of approximately equimolar mixture is perceived to separate the mixture system into two hydrogen bonding regimes: hydrogen-bonded water clusters embedded in methanol for mixtures with low water content and methanol molecules within a system-wide hydrogen-bonded water network for mixtures with high water content.
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