COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES

COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES

The paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in a QChem application using the IQmol molecular editor. At the first stage, models of the structures of polymer molecules and...

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Main Authors: A.V. Blinov, M.A. Yasnaya, A.A. Blinova, I.M. Shevchenko, E.V. Momot, A.A. Gvozdenko, A.O. Senkova
Format: Article
Language:Russian
Published: Tver State University 2019-12-01
Series:Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
Subjects:
silver nanoparticles
polyvinylpyrrolidone
stabilization
computer quantum chemical modeling
Online Access:https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-414/?lang=en
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spelling doaj-cf67d69b2e794eb2a9bd83956629424d2020-11-25T02:18:06ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602019-12-011141442210.26456/pcascnn/2019.11.414COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES A.V. Blinov0M.A. Yasnaya1A.A. Blinova2I.M. Shevchenko3E.V. Momot4A.A. Gvozdenko5A.O. Senkova6North-Caucasian Federal University, Stavropol, RussiaNorth-Caucasian Federal University, Stavropol, RussiaNorth-Caucasian Federal University, Stavropol, RussiaNorth-Caucasian Federal University, Stavropol, RussiaNorth-Caucasian Federal University, Stavropol, RussiaNorth-Caucasian Federal University, Stavropol, RussiaNorth-Caucasian Federal University, Stavropol, RussiaThe paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in a QChem application using the IQmol molecular editor. At the first stage, models of the structures of polymer molecules and polymer complexes with silver were described. At the second stage, based on the designed models, the total energy of the polyvinylpyrrolidone-Ag system was calculated and the most energetically favorable type of interaction between silver atoms and polyvinylpyrrolidone was established. At the third stage, the spectral characteristics of the polyvinylpyrrolidone-Ag molecular complex were simulated and the obtained data were compared with the IR spectra of the synthesized polyvinylpyrrolidone-Ag samples.https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-414/?lang=ensilver nanoparticlespolyvinylpyrrolidonestabilizationcomputer quantum chemical modeling
collection DOAJ
language Russian
format Article
sources DOAJ
author A.V. Blinov
M.A. Yasnaya
A.A. Blinova
I.M. Shevchenko
E.V. Momot
A.A. Gvozdenko
A.O. Senkova
spellingShingle A.V. Blinov
M.A. Yasnaya
A.A. Blinova
I.M. Shevchenko
E.V. Momot
A.A. Gvozdenko
A.O. Senkova
COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
silver nanoparticles
polyvinylpyrrolidone
stabilization
computer quantum chemical modeling
author_facet A.V. Blinov
M.A. Yasnaya
A.A. Blinova
I.M. Shevchenko
E.V. Momot
A.A. Gvozdenko
A.O. Senkova
author_sort A.V. Blinov
title COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES
title_short COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES
title_full COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES
title_fullStr COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES
title_full_unstemmed COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES
title_sort computer quantum-chemical simulation of polymeric stabilization of silver nanoparticles
publisher Tver State University
series Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
issn 2226-4442
2658-4360
publishDate 2019-12-01
description The paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in a QChem application using the IQmol molecular editor. At the first stage, models of the structures of polymer molecules and polymer complexes with silver were described. At the second stage, based on the designed models, the total energy of the polyvinylpyrrolidone-Ag system was calculated and the most energetically favorable type of interaction between silver atoms and polyvinylpyrrolidone was established. At the third stage, the spectral characteristics of the polyvinylpyrrolidone-Ag molecular complex were simulated and the obtained data were compared with the IR spectra of the synthesized polyvinylpyrrolidone-Ag samples.
topic silver nanoparticles
polyvinylpyrrolidone
stabilization
computer quantum chemical modeling
url https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-414/?lang=en
work_keys_str_mv AT avblinov computerquantumchemicalsimulationofpolymericstabilizationofsilvernanoparticles
AT mayasnaya computerquantumchemicalsimulationofpolymericstabilizationofsilvernanoparticles
AT aablinova computerquantumchemicalsimulationofpolymericstabilizationofsilvernanoparticles
AT imshevchenko computerquantumchemicalsimulationofpolymericstabilizationofsilvernanoparticles
AT evmomot computerquantumchemicalsimulationofpolymericstabilizationofsilvernanoparticles
AT aagvozdenko computerquantumchemicalsimulationofpolymericstabilizationofsilvernanoparticles
AT aosenkova computerquantumchemicalsimulationofpolymericstabilizationofsilvernanoparticles
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