Computer simulation and ITIM analysis of the surface of water-methanol mixtures containing traces of water

Mária Darvas, Lívia B. Pártay, Pál Jedlovszky, George Horvai

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Molecular dynamics computer simulation of the surface of water-methanol mixtures containing only traces (i.e., 3%, 5% and 10%) of water are performed on the canonical (N,V,T) ensemble at 298 K. The properties of the surface are analyzed in terms of the novel ITIM method. The obtained results show that the vicinity of the vapor phase only affects the properties of the first molecular layer, and vanishes beyond this layer. No region of water adsorption/methanol depletion is observed. The methanol molecules are found to be in an excess number at the surface (relative to the bulk liquid phase), and are found to stay considerably longer at the surface layer than the water molecules. In their preferred alignment surface methanols are found to stay perpendicular to the macroscopic plane of the surface, sticking their CH3 group straight to the vapor phase.

Original languageEnglish
Pages (from-to)88-93
Number of pages6
JournalJournal of Molecular Liquids
Volume153
Issue number1
DOIs
Publication statusPublished - Apr 15 2010

Keywords

  • ITIM analysis
  • Liquid-vapor interface
  • Water-methanol mixtures

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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