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The structure of a DMSO–water mixture from Car–Parrinello simulations


Kirchner, B; Hutter, J (2002). The structure of a DMSO–water mixture from Car–Parrinello simulations. Chemical Physics Letters, 364(5-6):497-502.

Abstract

The mixture of DMSO-water was studied with Car-Parrinello simulation techniques. A threefold coordination at the DMSO oxygen, methyl group hydrogen-oxygen atom contacts, Russel-structures and 1-DMSO-3-H2O clusters are observed. The H(DMSO)-O(H2O) and the H(DMSO)-H(H2O) radial distribution functions are almost identical. For different far water the angular distribution displays a dialectic character: close water orient with the oxygens to the methyl hydrogen far waters vice versa. The emerging picture for the dynamical behavior of the methyl groups is that of a near-hydrophilic-far-hydrophobic, where the hydrophobic character is probably dominant. A detailed mechanism of one such an event is given

Abstract

The mixture of DMSO-water was studied with Car-Parrinello simulation techniques. A threefold coordination at the DMSO oxygen, methyl group hydrogen-oxygen atom contacts, Russel-structures and 1-DMSO-3-H2O clusters are observed. The H(DMSO)-O(H2O) and the H(DMSO)-H(H2O) radial distribution functions are almost identical. For different far water the angular distribution displays a dialectic character: close water orient with the oxygens to the methyl hydrogen far waters vice versa. The emerging picture for the dynamical behavior of the methyl groups is that of a near-hydrophilic-far-hydrophobic, where the hydrophobic character is probably dominant. A detailed mechanism of one such an event is given

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:October 2002
Deposited On:27 Mar 2009 11:56
Last Modified:19 Feb 2018 21:33
Publisher:Elsevier
ISSN:0009-2614
OA Status:Green
Publisher DOI:https://doi.org/10.1016/S0009-2614(02)01377-5

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