Analysis of structural properties in isotopic mixtures: Molecular dynamics methods and Kirkwood-Buff integrals

J. N.Canongia Lopes, G. Jancso

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

It has been demonstrated on model systems that no difference between the radial distribution functions of molecules in isotopic mixtures can be observed by classical molecular dynamics simulations. In contrast, the Kirkwood-Buff integrals can yield information about the preferential solvation in these mixtures. The calculations of the Kirkwood-Buff integrals for the equimolar mixture of benzene and deuterobenzene have shown that in the case of positive excess Gibbs energy of the mixture, the isotopic molecules prefer to be surrounded by molecules of the same species. The extent of this preferential solvation is several orders of magnitude smaller than that observed in simple mixtures.

Original languageEnglish
Pages (from-to)147-152
Number of pages6
JournalJournal of Molecular Liquids
Volume112
Issue number3
DOIs
Publication statusPublished - Jul 30 2004

Keywords

  • Isotope effects
  • Kirkwood-Buff integrals
  • Molecular dynamics

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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