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X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO
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2004 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 6, no 9, 2136-2144 p.Article in journal (Refereed) Published
Abstract [en]

Liquid DMSO has been investigated by means of X-ray and neutron diffraction, quantum-chemical calculations and molecular dynamics (MD) simulations. A new analytical all-atom pair potential for DMSO-DMSO interactions was developed from quantum-chemical calculations and employed in the simulations. The MD-derived total structure function agrees favourably with those obtained from the X-ray and neutron diffraction experiments. An analysis of the local structure shows a rather unstructured liquid with a slight preference for antiparallel ordering of the S-O dipoles.

Place, publisher, year, edition, pages
2004. Vol. 6, no 9, 2136-2144 p.
Keyword [en]
dimethyl sulfoxide mixtures, computer-simulation, water, dimethylsulfoxide, intensities, scattering, chloride, density, order
URN: urn:nbn:se:kth:diva-23483DOI: 10.1039/b311027cISI: 000221886100034OAI: diva2:342181
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Hermansson, Kersti
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