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Repeated Elements of the Structure of Liquid Monoethanolamine

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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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Authors and Affiliations

  1. Keldysh Institute of Applied Mathematics, Russian Academy of Sciences, Moscow, 125047, Russia

    N. K. Balabaev

  2. Moscow State University, Moscow, 119991, Russia

    Yu. V. Novakovskaya

  3. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991, Russia

    M. N. Rodnikova

Authors
  1. N. K. Balabaev
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  2. Yu. V. Novakovskaya
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  3. M. N. Rodnikova
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Corresponding author

Correspondence to M. N. Rodnikova.

Additional information

Original Russian Text © N.K. Balabaev, Yu.V. Novakovskaya, M.N. Rodnikova, 2018, published in Doklady Akademii Nauk, 2018, Vol. 479, No. 2, pp. 154–157.

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Balabaev, N.K., Novakovskaya, Y.V. & Rodnikova, M.N. Repeated Elements of the Structure of Liquid Monoethanolamine. Dokl Phys Chem 479, 47–51 (2018). https://doi.org/10.1134/S0012501618030016

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  • DOI: https://doi.org/10.1134/S0012501618030016

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