Adsorption of 1-octanol at the free water surface as studied by Monte Carlo simulation

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29 Citations (Scopus)

Abstract

Monte Carlo computer simulations were used to investigate the adsorption of 1-octanol at the free water surface. The number of the octanol molecules was chosen in order to ensure that the octanol surface density varied in a broad range in the six different systems that were simulated. The interfacial system containing bulk liquid octanol in the apolar phase was also simulated as a reference. The results show that the formation of hydrogen bonds between the interfacial water and adsorbed octanol molecules is very important in determining the properties of the adsorbed layers.

Original languageEnglish
Pages (from-to)11839-11851
Number of pages13
JournalJournal of Chemical Physics
Volume120
Issue number24
DOIs
Publication statusPublished - Jun 22 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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