The liquid structure of some food aromas: Joint X-ray diffraction, all-atom molecular dynamics and reverse Monte Carlo investigations of dimethyl sulfide, dimethyl disulfide and dimethyl trisulfide

Orsolya Gereben, Shinji Kohara, László Pusztai

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Following synchrotron X-ray diffraction measurements on liquid dimethyl sulfide, dimethyl disulfide and dimethyl trisulfide, all-atom molecular dynamics (MD) simulations were carried out for these materials which are known widely used food aromas. The X-ray weighted structure factor calculated from the MD particle configurations was in reasonably good agreement with the experimental data for each liquid. For refining the structure, series of Reverse Monte Carlo (RMC) simulations using various combinations of the experimental structure factor, MD-based partial radial distribution functions, as well as constraints on cosine distribution of bond angles were carried out. The best representation of the structure could be achieved by the simultaneous application of all the above constraints, thus providing an MD-aided RMC structural model of the three liquids. The largest inconsistency between MD and the experimental structure factor showed up in terms of the SH partial radial distribution function for dimethyl sulfide and disulfide. The coherency between MD results and the experimental structure factor increased with the number of sulfur atoms in the molecule. It is shown that a great deal of information on the intramolecular structure is contained in the X-ray weighted structure factor, whereas intermolecular correlations are represented to a somewhat lesser extent.

Original languageEnglish
Pages (from-to)63-73
Number of pages11
JournalJournal of Molecular Liquids
Volume169
DOIs
Publication statusPublished - May 1 2012

Keywords

  • Liquid structure
  • Molecular dynamics simulation
  • X-ray 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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