UZH-Logo

Maintenance Infos

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

Citations

Dimensions.ai Metrics
59 citations in Web of Science®
61 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

119 downloads since deposited on 27 Mar 2009
20 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Physics and Astronomy
Physical Sciences > Physical and Theoretical Chemistry
Language:English
Date:October 2002
Deposited On:27 Mar 2009 11:56
Last Modified:23 Jan 2022 11:58
Publisher:Elsevier
ISSN:0009-2614
OA Status:Green
Publisher DOI:https://doi.org/10.1016/S0009-2614(02)01377-5

Download

Green Open Access