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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2019-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-414/?lang=en |
| _version_ | 1811284625783259136 |
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| author | A.V. Blinov M.A. Yasnaya A.A. Blinova I.M. Shevchenko E.V. Momot A.A. Gvozdenko A.O. Senkova |
| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-04-13T02:31:36Z |
| format | Article |
| id | doaj.art-cf67d69b2e794eb2a9bd83956629424d |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-04-13T02:31:36Z |
| publishDate | 2019-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-cf67d69b2e794eb2a9bd83956629424d2022-12-22T03:06:33ZrusTver 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 NANOPARTICLESA.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 |
| 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 |
| title | 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_short | COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES |
| title_sort | computer quantum chemical simulation of polymeric stabilization of silver nanoparticles |
| topic | silver nanoparticles polyvinylpyrrolidone stabilization computer quantum chemical modeling |
| url | https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-414/?lang=en |
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