Doklady Physical Chemistry

, Volume 479, Issue 1–2, pp 47–51 | Cite as

Repeated Elements of the Structure of Liquid Monoethanolamine

  • N. K. Balabaev
  • Yu. V. Novakovskaya
  • M. N. Rodnikova
Physical Chemistry
  • 3 Downloads

Abstract

For the first time, in F-structures of liquid monoethanolamine that were constructed by molecular dynamics simulations at various temperatures, repetition of structural triangles formed by hydrogen-bonded coordinating atoms (O and N) was revealed. A correlation was found between the revealed features of the molecular dynamics structures and the characteristics of monoethanolamine clusters determined by quantum mechanical calculations. It was shown that there are two main types of triangular motifs that ensure strong binding in the system owing to peculiarities of the electron distribution.

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • N. K. Balabaev
    • 1
  • Yu. V. Novakovskaya
    • 2
  • M. N. Rodnikova
    • 3
  1. 1.Keldysh Institute of Applied MathematicsRussian Academy of SciencesMoscowRussia
  2. 2.Moscow State UniversityMoscowRussia
  3. 3.Kurnakov Institute of General and Inorganic ChemistryRussian Academy of SciencesMoscowRussia

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