Repeated Elements of the Structure of Liquid Monoethanolamine

Autor:	M. N. Rodnikova, Nikolay K. Balabaev, Yu. V. Novakovskaya
Rok vydání:	2018
Předmět:	Molecular dynamics Materials science Chemical physics Structure (category theory) Physical and Theoretical Chemistry Quantum Strong binding Electron distribution
Zdroj:	Doklady Physical Chemistry. 479:47-51
ISSN:	1608-3121 0012-5016
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::126585fab936d1eea1a79ae9e41ebca9 https://doi.org/10.1134/s0012501618030016 Zobrazit plný text záznamu Plný text ve formátu PDF