Repeated Elements of the Structure of Liquid Monoethanolamine
- Autores: Balabaev N.K.1, Novakovskaya Y.V.2, Rodnikova M.N.3
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Afiliações:
- Keldysh Institute of Applied Mathematics
- Moscow State University
- Kurnakov Institute of General and Inorganic Chemistry
- Edição: Volume 479, Nº 1-2 (2018)
- Páginas: 47-51
- Seção: Physical Chemistry
- URL: https://journals.rcsi.science/0012-5016/article/view/153846
- DOI: https://doi.org/10.1134/S0012501618030016
- ID: 153846
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Resumo
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.
Sobre autores
N. Balabaev
Keldysh Institute of Applied Mathematics
Email: mnrodnikova@yandex.com
Rússia, Moscow, 125047
Yu. Novakovskaya
Moscow State University
Email: mnrodnikova@yandex.com
Rússia, Moscow, 119991
M. Rodnikova
Kurnakov Institute of General and Inorganic Chemistry
Autor responsável pela correspondência
Email: mnrodnikova@yandex.com
Rússia, Moscow, 119991
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