X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO
2004 (English)In: Phys. Chem. Chem. Phys., Vol. 6, 2136-2144 p.Article in journal (Refereed) Published
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 for antiparallel ordering of the S-O dipoles.
Place, publisher, year, edition, pages
2004. Vol. 6, 2136-2144 p.
IdentifiersURN: urn:nbn:se:uu:diva-67811DOI: doi:10.1039/b311027cOAI: oai:DiVA.org:uu-67811DiVA: diva2:95722