Modeling the structure of liquid monoethanolamine by molecular dynamics

Autor: S. V. Kraevskii, Nikolay K. Balabaev, I. A. Solonina, M. N. Rodnikova, D. K. Belashchenko
Rok vydání: 2015
Předmět:
Zdroj: Russian Journal of Physical Chemistry A. 89:398-405
ISSN: 1531-863X
0036-0244
DOI: 10.1134/s003602441503005x
Popis: Simulation models of liquid monoethanolamine with 1000 molecules in a basis cell with the form of a rectangular parallelepiped are studied by means of molecular dynamics in the temperature range of 293 to 363 K. The O-H⋯O, O-H⋯N, N-H⋯O, and N-H⋯N hydrogen bonds in the monoethanolamine structure are analyzed as depending on the simulation time and temperature. It is established that the hydrogen bonds form a 3-dimensional network that continuously rearranges itself under the influence of thermal fluctuations. The number of hydrogen bonds in the models falls with a rise in temperature. The mean activation energy of hydrogen bond breakage in the temperature range of 293 to 363 K is ∼25.0 ± 1.8 kJ/mol. It is concluded that the breaking of hydrogen bonds can be explained by the molecules moving away from one another, rearranging the hydrogen bond network. The concentration of dimers in the models is negligible.
Databáze: OpenAIRE
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