Description of the spatial networks of hydrogen bonds in liquids by topological methods
Vibrational-averaged (V) structures of liquid ethylene glycol (EG), ethylene diamine (ED) and monoethanolamine (MEA) were obtained by the molecular dynamics method at temperature range of 293 K–373 K. Description and comparison of structures were performed using the methods of graph theory and perco...
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| Published in | Journal of molecular liquids Vol. 283; pp. 374 - 379 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.06.2019
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| Abstract | Vibrational-averaged (V) structures of liquid ethylene glycol (EG), ethylene diamine (ED) and monoethanolamine (MEA) were obtained by the molecular dynamics method at temperature range of 293 K–373 K. Description and comparison of structures were performed using the methods of graph theory and percolation. Based on the hydrogen bond criterion, the adjacency matrix was analyzed for all the studied substances and it was concluded that there is a spatial network in which almost all the molecules of the structures examined were included, and their characteristics were given. The lifetimes of hydrogen bonds were determined and the percolation threshold was estimated. A comparison was made of the results obtained with similar data on water. It is shown that the greatest connectivity of the network is in the EG, the lowest stability is in the ED. Comparison of the results obtained with similar data on water shows that it is the water that forms the stable and most perfect (minimum of defects) spatial network of hydrogen bonds.
•Description of spatial networks of H-bonds in liquid by percolation and graph theory•Spatial networks of H-bonds in liquid diols, diamines and amino alcohols•Ethylenediamine possesses least linked network and the shortest lifetime of H-bonds•The highest percolation threshold and longest lifetime of H-bonds are in MEA. |
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| AbstractList | Vibrational-averaged (V) structures of liquid ethylene glycol (EG), ethylene diamine (ED) and monoethanolamine (MEA) were obtained by the molecular dynamics method at temperature range of 293 K–373 K. Description and comparison of structures were performed using the methods of graph theory and percolation. Based on the hydrogen bond criterion, the adjacency matrix was analyzed for all the studied substances and it was concluded that there is a spatial network in which almost all the molecules of the structures examined were included, and their characteristics were given. The lifetimes of hydrogen bonds were determined and the percolation threshold was estimated. A comparison was made of the results obtained with similar data on water. It is shown that the greatest connectivity of the network is in the EG, the lowest stability is in the ED. Comparison of the results obtained with similar data on water shows that it is the water that forms the stable and most perfect (minimum of defects) spatial network of hydrogen bonds.
•Description of spatial networks of H-bonds in liquid by percolation and graph theory•Spatial networks of H-bonds in liquid diols, diamines and amino alcohols•Ethylenediamine possesses least linked network and the shortest lifetime of H-bonds•The highest percolation threshold and longest lifetime of H-bonds are in MEA. |
| Author | Agayan, G.M. Balabaev, N.K. Rodnikova, M.N. |
| Author_xml | – sequence: 1 givenname: M.N. surname: Rodnikova fullname: Rodnikova, M.N. email: rodnikova@igic.ras.ru organization: Kurnakov Institute of General and Inorganic Chemistry RAS, Moscow, Russia – sequence: 2 givenname: G.M. surname: Agayan fullname: Agayan, G.M. organization: Lomonosov Moscow State University, Moscow, Russia – sequence: 3 givenname: N.K. surname: Balabaev fullname: Balabaev, N.K. organization: Institute of Mathematical Problems of Biology RAS, The Branch of Keldysh Institute of Applied Mathematics RAS, Pushchino, Moscow, Russia |
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