Detailed insight into the hydrogen bonding interactions in acetone-methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis study

Abdenacer Idrissi, Kamil Polok, W. Gadomski, Ivan Vyalov, Alexander Agapov, M. Kiselev, Mohamed Barj, P. Jedlovszky

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Voronoi polyhedra (VP) analysis of mixtures of acetone and methanol is reported on the basis of molecular dynamics computer simulations, performed at 300 K and 1 bar. The composition of the systems investigated covers the entire range from neat acetone to neat methanol. Distribution of the volume, reciprocal volume and asphericity parameter of the VP as well as that of the area of the individual VP faces and of the radius of the empty voids located between the molecules are calculated. To investigate the tendency of the like molecules to self-associate the analyses are repeated by disregarding one of the two components. The self-aggregates of the disregarded component thus turn into large empty voids, which are easily detectable in VP analysis. The obtained results reveal that both molecules show self-association, but this behavior is considerably stronger among the acetone than among the methanol molecules. The strongest self-association of the acetone and methanol molecules is found in their mole fraction ranges of 02-0.5 and 0.5-0.6, respectively. The caging effect around the methanol molecules is found to be stronger than around acetones. Finally, the local environment of the acetone molecules turns out to be more spherical than that of the methanols, not only in the respective neat liquids, but also in their mixtures. This journal is

Original languageEnglish
Pages (from-to)5979-5987
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number17
DOIs
Publication statusPublished - May 7 2012

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Acetone
polyhedrons
acetone
Methanol
Molecular dynamics
Hydrogen bonds
methyl alcohol
molecular dynamics
Molecules
Computer simulation
hydrogen
molecules
simulation
interactions
voids
Association reactions
asphericity
tendencies
computerized simulation
radii

ASJC Scopus subject areas

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

Cite this

Detailed insight into the hydrogen bonding interactions in acetone-methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis study. / Idrissi, Abdenacer; Polok, Kamil; Gadomski, W.; Vyalov, Ivan; Agapov, Alexander; Kiselev, M.; Barj, Mohamed; Jedlovszky, P.

In: Physical Chemistry Chemical Physics, Vol. 14, No. 17, 07.05.2012, p. 5979-5987.

Research output: Contribution to journalArticle

Idrissi, Abdenacer ; Polok, Kamil ; Gadomski, W. ; Vyalov, Ivan ; Agapov, Alexander ; Kiselev, M. ; Barj, Mohamed ; Jedlovszky, P. / Detailed insight into the hydrogen bonding interactions in acetone-methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis study. In: Physical Chemistry Chemical Physics. 2012 ; Vol. 14, No. 17. pp. 5979-5987.
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