Local lateral environment of the molecules at the surface of DMSO-water mixtures

Balázs Fábián, Abdenacer Idrissi, Bogdan Marekha, Pál Jedlovszky

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Molecular dynamics simulations of the liquid-vapour interface of dimethyl sulphoxide (DMSO)-water mixtures of 11 different compositions, including two neat systems are performed on the canonical (N, V, T) ensemble at 298 K. The molecules constituting the surface layer of these systems are selected by means of the identification of the truly interfacial molecules (ITIM) method, and their local lateral environment at the liquid surface is investigated by performing Voronoi analysis. The obtained results reveal that both molecules prefer to be in a mixed local environment, consisting of both kinds of molecules, at the liquid surface, and this preference is even stronger here than in the bulk liquid phase. Neat-like patches, in which a molecule is surrounded by like neighbours, are not found. However, vacancies that are surrounded solely by water molecules are observed at the liquid surface. Our results show that strongly hydrogen bonded DMSO•H2O complexes, known to exist in the bulk phase of these mixtures, are absent from the liquid surface.

Original languageEnglish
Article number404002
JournalJournal of Physics Condensed Matter
Volume28
Issue number40
DOIs
Publication statusPublished - Aug 10 2016

Keywords

  • DMSO-water mixtures
  • ITIM analysis
  • Voronoi analysis
  • liquid surface
  • molecular dynamics simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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