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

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.