Self-association of urea in aqueous solutions: A Voronoi polyhedron analysis study

Abdenacer Idrissi, Pierre Damay, Kitamura Yukichi, Pal Jedlovszky

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28 Citations (Scopus)

Abstract

Molecular dynamics simulation of the aqueous solutions of urea of seven different concentrations (including neat water as a reference system) has been performed on the isothermal-isobaric (N,p,T) ensemble. The ability of the urea molecules of self-association is investigated by means of the method of Voronoi polyhedra. For this purpose, all the analyses are repeated by removing one of the two components from the sample configurations and considering only the other one. In this way, the analysis of self-aggregation is reduced to the analysis of voids, a problem that can routinely be addressed by means of Voronoi analysis. The obtained results show that the urea molecules exhibit self-association behavior, which is found to be the strongest at the urea mole fraction of 0.23. However, the size of these urea aggregates is found to be rather limited; on average, they are built up by 3-4 molecules, and never exceed the size of 20-25 molecules.

Original languageEnglish
Article number164512
JournalJournal of Chemical Physics
Volume129
Issue number16
DOIs
Publication statusPublished - Nov 10 2008

ASJC Scopus subject areas

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

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