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.
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