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Issue 1, 2004
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Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO

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Abstract

We have studied the temperature dependence of the hydrophobic and hydrophilic hydration properties of dimethyl sulfoxide (DMSO) in water by performing a series of molecular dynamics simulations of such aqueous solutions at a concentration of 0.055 mole fraction at 298, 318 and 338 K. Our results corroborate the existence of an enhancement in the structure of water. There is a well-defined hydration structure around the oxygen atom of DMSO, which establishes strong linear hydrogen-bonds with water molecules. Such interactions increase the lifetime of waterwater hydrogen bonds in the vicinity of the OS group. Hydrophobic hydration around the Me groups of DMSO is observed, shown by the formation of an ordered hydration shell around these groups, with strong waterwater hydrogen bonds that have longer lifetimes than in the bulk of the solution. We could find no evidence for a temperature-dependent hydrophobic interaction between these groups. All these combined effects reveal that the hydrophilic hydration of DMSO dominates over any hydrophobic effects as the temperature is increased.

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Publication details

The article was received on 30 Jul 2003, accepted on 07 Nov 2003 and first published on 25 Nov 2003


Article type: Paper
DOI: 10.1039/B308989D
Citation: Phys. Chem. Chem. Phys., 2004,6, 94-102
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    Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO

    R. L. Mancera, M. Chalaris, K. Refson and J. Samios, Phys. Chem. Chem. Phys., 2004, 6, 94
    DOI: 10.1039/B308989D

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