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

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 poly...