Describing the Structure of Spatial Networks of Hydrogen Bonds in Liquids Using the Voronoi–Delaunay Approach
| Autor: | M. N. Rodnikova, E. B. Gusarova, Nikolay K. Balabaev, M. A. Mazo, I. A. Strel’nikov, S. V. Kraevskii |
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| Rok vydání: | 2019 |
| Předmět: |
Simplex
Materials science Hydrogen bond Delaunay triangulation Thermodynamics 02 engineering and technology Computer Science::Computational Geometry Atmospheric temperature range 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Polyhedron Molecular dynamics Mathematics::Metric Geometry SPHERES Physical and Theoretical Chemistry 0210 nano-technology Voronoi diagram |
| Zdroj: | Russian Journal of Physical Chemistry A. 93:1082-1087 |
| ISSN: | 1531-863X 0036-0244 |
| DOI: | 10.1134/s0036024419060037 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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