Describing the Structure of Spatial Networks of Hydrogen Bonds in Liquids Using the Voronoi–Delaunay Approach
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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
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.
- 1.M. N. Rodnikova, Zh. Fiz. Khim. 67, 275 (1993).Google Scholar
- 3.I. Z. Fisher, Statistical Theory of Liquids (Chicago Univ., Chicago, 1964; Fizmatgiz, Moscow, 1961).Google Scholar
- 5.Yu. I. Naberukhin, V. P. Voloshin, and N. N. Medvedev, Rasplavy 1, 71 (1987).Google Scholar
- 8.I. Ohmin, Conf. Proc. 43, 7 (1993).Google Scholar
- 9.Yu. I. Naberukhin and V. P. Voloshin, Zh. Strukt. Khim. 47 (Suppl.), 129 (2006).Google Scholar
- 13.N. N. Medvedev, Voronoi-Delaunay Method in Structural Studies of Noncrystalline Systems (Nauka, Novosibirsk, 2000) [in Russian].Google Scholar
- 20.T. M. Val’kovskaya, Cand. Sci. (Chem.) Dissertation (Inst. Gen. Inorg. Chem. RAS, Moscow, 2000).Google Scholar