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Russian Journal of Physical Chemistry A

, Volume 93, Issue 6, pp 1082–1087 | Cite as

Describing the Structure of Spatial Networks of Hydrogen Bonds in Liquids Using the Voronoi–Delaunay Approach

  • N. K. Balabaev
  • I. A. Strel’nikov
  • M. A. Mazo
  • E. B. Gusarova
  • M. N. RodnikovaEmail author
  • S. V. Kraevskii
STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
  • 9 Downloads

Abstract

Characteristics of instantaneous (I), vibration-average (V), and frozen (F) structures of liquid ethylene glycol (EG), monoethanolamine (MEA), and ethylenediamine (ED) are obtained by means of molecular dynamics in the temperature range of 273–453 K. Structures are described by plotting Voronoi polyhedra and Delaunay simplexes. The distributions of volumes of Voronoi polyhedra and the radii of the spheres of Delaunay simplexes were obtained in the temperature range of liquid phase EG, MEA, and ED. A comparative analysis of these characteristics of three studied liquids is performed with different averaging over time and space. It is shown that describing the structure of liquids according to Voronoi and Delaunay allows us to compare the characteristics of spatial networks of hydrogen bonds in them very clearly.

Keywords:

hydrogen bonds spatial networks Voronoi–Delaunay approach to describing structures 

Notes

ACKNOWLEDGMENTS

Our main calculations were made at the Joint Supercomputer Center of the Russian Academy of Sciences, and on the cluster at the Keldysh Institute of Applied Mathematics, RAS. This work was performed as part of a State Task for the Kurnakov Institute of General and Inorganic Chemistry in the field of basic research.

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  • N. K. Balabaev
    • 1
  • I. A. Strel’nikov
    • 2
  • M. A. Mazo
    • 2
  • E. B. Gusarova
    • 2
  • M. N. Rodnikova
    • 3
    Email author
  • S. V. Kraevskii
    • 4
    • 5
  1. 1.Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, Russian Academy of SciencesPushchinoRussia
  2. 2.Semenov Institute of Chemical Physics, Russian Academy of SciencesMoscowRussia
  3. 3.Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesMoscowRussia
  4. 4.Federal Scientific and Clinical Center for Physicochemical Medicine, RF Medical and Biological AgencyMoscowRussia
  5. 5.A.I. Alikhanov Institute of Theoretical and Experimental Physics of National Research Centre Kurchatov InstituteMoscowRussia

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