Structural investigation of water-acetonitrile mixtures: Small-angle and wide-angle neutron diffraction study compared to molecular dynamics simulation

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30 Citations (Scopus)

Abstract

In present work we report small-angle and wide-angle neutron diffraction study compared to molecular dynamics simulation on water-acetonitrile system. From small-angle scattering measurements resulted that the correlation length, as well as the density and concentration fluctuation have maximum around xan = 0.38; these findings are in agreement with previous results found, namely, that a strong microheterogeneity exists in acetonitrile-water system in the range of xan = 0.2-0.6 acetonitrile mole fraction. The total g(r) functions of mixtures obtained from wide-angle scattering are compared with molecular dynamics simulation results and they show an overall good agreement.

Original languageEnglish
Pages (from-to)174-180
Number of pages7
JournalJournal of Molecular Liquids
Volume125
Issue number2-3
DOIs
Publication statusPublished - Apr 15 2006

Keywords

  • Acetonitrile-water
  • Mixtures
  • Molecular dynamics simulation
  • Neutron diffraction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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