msiСовременная наука и инновацииModern Science and Innovations2307-910XNorth-Caucasus Federal University10.37493/2307-910X.2021.1.4msi-280Research ArticleТЕХНИЧЕСКИЕ НАУКИENGINEERING SCIENCESКОМПЬЮТЕРНОЕ КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ СТАБИЛИЗАЦИИ НАНОЧАСТИЦ ОКСИДА МЕДИQUANTUM-CHEMICAL SIMULATION OF COPPER OXIDE NANOPARTICLES STABILIZATIOРемизовД. М.RemizovD. M.remizov22@list.ruГвозденкоА. А.GvozdenkoA. A.gvozdenko.1999a@gmail.comБлиновА. В.BlinovA. V.blinov.a@mail.ruРаффаВ. В.RaffaV. V.vladunchik200126@gmail.comГоликА. Б.GolikA. B.lexgooldman@gmail.comМаглакелидзеД. Г.MaglakelidzeD. G.ogoniock2015@mail.ruБлиноваА. А.BlinovaA. A.nastya_bogdanova_88@mail.ruСеверо-Кавказский Федеральный университетРоссияNorth-Caucasus Federal UniversityRussian Federation202104082022012934Copyright © Ремизов Д.М., Гвозденко А.А., Блинов А.В., Раффа В.В., Голик А.Б., Маглакелидзе Д.Г., Блинова А.А., 20222022Ремизов Д.М., Гвозденко А.А., Блинов А.В., Раффа В.В., Голик А.Б., Маглакелидзе Д.Г., Блинова А.А.Remizov D.M., Gvozdenko A.A., Blinov A.V., Raffa V.V., Golik A.B., Maglakelidze D.G., Blinova A.A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://msi.elpub.ru/jour/article/view/280

В статье представлены результаты квантово-химического моделирования процесса стабилизации наночастиц оксида меди различными стабилизаторами, которое проводили в программе OGiem с использованием молекулярного редактора IQmol. Получены квантово-химические модели молекулярных систем CuO-стабилизатор, где в качестве стабилизатора выступали гидроксиметилциллюлоза гидроксиэтилцелюлоза, гидроксиметилцелюлоза, цетилтриметиламмония бромид, поливи-нилпирролидон, хитозан и гиалуроновая кислота. Анализ полученных данных показал, что наиболее энергетически выгодной (E = -3557, 94 ккал/моль) и стабильной (AE = 0,260 эВ) молекулярной системой является система «CuO-гиалуроновая кислота».

The article presents the results of quantum-chemical simulation of the copper oxide nanoparticles stabilization process with various stabilizers. The simulation was carried out using the QChem software and the IQmol molecular editor. Quantum-chemical models of CuO-stabilizer molecular systems were obtained. Hydroxymethylcellulose, hydroxyethylcellulose, cetyltrimethylammonium bromide, polyvinylpyrrolidone, chitosan, and hyaluronic acid were used as stabilizers. Analysis of the data obtained showed that the most energetically favorable (E = -3557, 94 kcal/mol) and stable (AE = 0.260 eV) molecular system was the "CuO-hyaluronic acid" system.

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The authors declare that there are no conflicts of interest present.