On the structures of ethylene glycol, monoethanolamine, and ethylenediamine in the liquid phase

Аннотация

Characteristics of instant (I) and frozen (F) structures of ethylene glycol (EG), monoethanolamine (MEA), and ethylenediamine (ED) are determined by means of molecular dynamics in the temperature range of 268–443 K. Radial distribution functions are obtained and compared for the I- and F-structures of fluids. Coordination numbers of molecules are calculated and the energies of intermolecular hydrogen bonds are estimated for the studied compounds. The greatest difference between the I- and F-structures is observed in ED, and the least difference is observed in EG. The F-structures are compared to the crystal structures of the studied compounds.