X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO
文献情報
Tünde Megyes, Imre Bakó, Tamás Radnai, Tamás Grósz, Kersti Hermansson
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.
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