X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO

Usa Onthong, T. Megyes, I. Bakó, T. Radnái, T. Grósz, Kersti Hermansson, Michael Probst

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2136-2144
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume6
Issue number9
DOIs
Publication statusPublished - May 7 2004

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Neutron diffraction
Dimethyl Sulfoxide
neutron diffraction
Molecular dynamics
molecular dynamics
X ray diffraction
Computer simulation
Liquids
liquids
diffraction
x rays
simulation
dipoles
atoms
Atoms
interactions
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO. / Onthong, Usa; Megyes, T.; Bakó, I.; Radnái, T.; Grósz, T.; Hermansson, Kersti; Probst, Michael.

In: Physical Chemistry Chemical Physics, Vol. 6, No. 9, 07.05.2004, p. 2136-2144.

Research output: Contribution to journalArticle

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