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X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO
Vise andre og tillknytning
2004 (engelsk)Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 6, nr 9, s. 2136-2144Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2004. Vol. 6, nr 9, s. 2136-2144
Emneord [en]
dimethyl sulfoxide mixtures, computer-simulation, water, dimethylsulfoxide, intensities, scattering, chloride, density, order
Identifikatorer
URN: urn:nbn:se:kth:diva-23483DOI: 10.1039/b311027cISI: 000221886100034Scopus ID: 2-s2.0-2942609788OAI: oai:DiVA.org:kth-23483DiVA, id: diva2:342181
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2020-05-11bibliografisk kontrollert

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