The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers
https://doi.org/10.37493/2307-910X.2024.2.4
Abstract
As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out. The simulation was carried out by combining the basic magnesium carbonate and biopolymer through a magnesium atom and various functional groups, respectively. As a result of the analysis of data obtained during computer quantum chemical modeling, it was found that the stabilization of basic magnesium carbonate by biopolymers is energetically advantageous (∆E > 736 kcal/mol) and chemically stable (0.034 ≤ η ≤ 0.075 eV). The optimal configuration of the interaction of the basic magnesium carbonate with each biopolymer has also been determined. As a result, it was found that the stabilization of the basic magnesium carbonate by chitosan, in which the interaction occurs through a hydroxyl group attached to the C3 of the glucosamine residue, has optimal values of the difference in energy (∆E = 736.224 kcal/mol) and chemical hardness (η = 0.059 eV) compared with other biopolymers.
Supporting agencies: the research was carried out with the financial support of the Ministry of Science and Higher Education of the Russian Federation (project FSRN-2023-0037).
About the Authors
A. V. Blinov
North-Caucasus Federal University
Russian Federation
Russian Federation
Andrey V. Blinov – PhD, Head of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
A. A. Gvozdenko
North-Caucasus Federal University
Russian Federation
Russian Federation
Alexey A. Gvozdenko – Assistant of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
A. B. Golik
North-Caucasus Federal University
Russian Federation
Russian Federation
Alexey B. Golik – Assistant of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
M. A. Kolodkin
North-Caucasus Federal University
Russian Federation
Russian Federation
Maxim A. Kolodkin – Head of the Educational and Laboratory Complex of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
M. A. Pirogov
North-Caucasus Federal University
Russian Federation
Russian Federation
Maxim A. Pirogov – Student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
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Review
For citations:
Blinov A.V., Gvozdenko A.A., Golik A.B., Kolodkin M.A., Pirogov M.A. The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers. Modern Science and Innovations. 2024;(2):37-47. (In Russ.) https://doi.org/10.37493/2307-910X.2024.2.4
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