Vol. 12, no.1, 2020


Description of the hydrogen bond network in liquid 3-amino-1-propanol by graph theory and percolation methods

Galina M. Agayan

Lomonosov Moscow State University, http://msu.ru/
Moscow 119991, Russian Federation
E-mail: agagal@rambler.ru
Nikolay K. Balabaev
Keldysh Institute of Applied Mathematics of RAS, https://keldysh.ru/
Moscow 125047, Russian Federation
E-mail: balabaevnk@gmail.com
Margarita N. Rodnikova
Kurnakov Institute of General and Inorganic Chemistry of RAS, http://igic.ras.ru/
Moscow 119991, Russian Federation
E-mail: rodnikova@igic.ras.ru

Received January 30, 2020; peer reviewed February 16, 2020; accepted February 20, 2020
Abstract. Using the molecular dynamics method, vibrationally averaged V-structures of liquid 3-amino-1-propanol (3-AP) were obtained at three temperatures of 293, 323 and 373 K. The structure was described using the methods of graph theory and percolation. The description is based on the hydrogen bond criterion. The adjacency matrix is constructed and the conclusion is about presence in liquid 3-AP in the temperature range 293-373K a spatial network of hydrogen bonds, which includes almost all the molecules of the structure in question. Her characteristics are given. The hydrogen bond lifetimes are determined and the percolation threshold is considered. Comparison of the obtained data with similar results for monoethanolamine (MEA) shows a greater stability of the spatial network, a longer lifetime of hydrogen bonds, and a larger percolation threshold. A comparison is made with similar calculations in a series of diols.

Keywords: hydrogen bonds, spatial networks, aminopropanol, molecular dynamics, percolation threshold

UDC 541.65:541.571

RENSIT, 2020, 12(1):61-68. DOI: 10.17725/rensit.2020.12.061.

Full-text electronic version of this article - web site http://en.rensit.ru/vypuski/article/312/12(1)61-68e.pdf