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

• Published in: Russian Journal of Physical Chemistry A Vol. 93; no. 6; pp. 1082 - 1087
• Main Authors: Balabaev, N. K., Strel’nikov, I. A., Mazo, M. A., Gusarova, E. B., Rodnikova, M. N., Kraevskii, S. V.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.06.2019; Springer Nature B.V
• Subjects: Chemistry; Chemistry and Materials Science; Ethylene glycol; Ethylenediamine; Hydrogen bonds; Liquid phases; Liquids; Molecular dynamics; Monoethanolamine (MEA); Physical Chemistry; Polyhedra; Structure of Matter and Quantum Chemistry; Voronoi–Delaunay approach to describing structures; spatial networks; hydrogen bonds
• DOI: 10.1134/S0036024419060037
• ISSN: 0036-0244

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.