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Issue 1, 2005
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Methane clustering in explicit water: effect of urea on hydrophobic interactions

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Abstract

Methane aggregation in water has been studied by simulation for thirteen systems of different sizes and compositions. It was found that favourable cluster formation only occurs after a certain critical cluster size has been reached. The effect of urea on hydrophobic clustering was studied for two urea concentrations. High urea concentrations result in slightly enhanced methane cluster formation, rather than a reduction of the hydrophobic effect. Structural analysis of the Kirkwood–Buff excess coordination and preferential solvation points at a mechanism in which urea pushes the methane into the water, locally increasing methane concentration and hence promoting cluster formation.

Graphical abstract: Methane clustering in explicit water: effect of urea on hydrophobic interactions

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Publication details

The article was received on 26 Aug 2004, accepted on 29 Oct 2004, published on 17 Nov 2004 and first published online on 17 Nov 2004


Article type: Paper
DOI: 10.1039/B413167C
Citation: Phys. Chem. Chem. Phys., 2005,7, 53-58
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    Methane clustering in explicit water: effect of urea on hydrophobic interactions

    C. Oostenbrink and W. F. van Gunsteren, Phys. Chem. Chem. Phys., 2005, 7, 53
    DOI: 10.1039/B413167C

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