Mixed Network of Hydrogen Bonds in Aqueous Solutions of 3-Amino-1-propanol: Results of Molecular Dynamic Modeling-Reference-Cited by-同舟云学术

Mixed Network of Hydrogen Bonds in Aqueous Solutions of 3-Amino-1-propanol: Results of Molecular Dynamic Modeling

Published:2023-08-01 Issue:8 Volume:97 Page:1128-1136
ISSN:0044-4537
Container-title:Журнал физической химии
language:
Short-container-title:Russian Journal of Physical Chemistry

Author:

Balabaev N. K.¹,Agayan G. M.²,Rodnikova M. N.³,Solonina I. A.³,Razumova A. B.⁴

Affiliation:

1. Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Branch of Keldysh Institute of Applied Mathematics, Russian Academy of Sciences

2. Moscow State University

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

4. Ushinskii State Pedagogical University

Abstract

The H2O–3-amino-1-propanol (3AP) system at 300 K was studied by molecular dynamics, graph theory, and Delaunay simplex methods. All the molecules were shown to be bound into a three-dimensional network of hydrogen bonds over the entire range of concentrations in the system. The characteristics of the networks and their concentration dependences were determined. The frequency at which the environment of molecules changes is discussed. The results were compared with those for mixed networks in aqueous solutions of 1,3-propanediol and monoethanolamine.

Publisher

The Russian Academy of Sciences

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