Смешанная сетка водородных связей в жидкой системе этиленгликоль–моноэтаноламин

Abstract

The mixed network of hydrogen bonds in the ethylene glycol (EG) - monoethanolamine (MEA) system is described by molecular dynamics (MD) methods, graph theory, and Delaunay simplexes at 300 K in the entire concentration range. It is shown that at low MEA concentrations, all molecules in the system are linked into a spatial network of H-bonds; at high MEA concentrations, this number is 96%. Detailed characteristics of the networks are given. The resulting picture is expanded by studying the system using the Delaunay simplex method. The calculations are compared for different charges on the atoms of the MEA molecule.