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Virtual Vibrational Analytics of Reduced Graphene Oxide

The digital twin concept lays the foundation of the virtual vibrational analytics suggested in the current paper. The latter presents extended virtual experiments aimed at determining the specific features of the optical spectra of the studied molecules that provide reliable express analysis of the...

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Detalles Bibliográficos
Autores principales: Sheka, Elena F., Popova, Nadezhda A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9266465/
https://www.ncbi.nlm.nih.gov/pubmed/35806012
http://dx.doi.org/10.3390/ijms23136978
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author Sheka, Elena F.
Popova, Nadezhda A.
author_facet Sheka, Elena F.
Popova, Nadezhda A.
author_sort Sheka, Elena F.
collection PubMed
description The digital twin concept lays the foundation of the virtual vibrational analytics suggested in the current paper. The latter presents extended virtual experiments aimed at determining the specific features of the optical spectra of the studied molecules that provide reliable express analysis of the body spatial structure and chemical content. Reduced graphene oxide was selected as the virtual experiment goal. A set of nanosize necklaced graphene molecules, based on the same graphene domain but differing by the necklace contents, were selected as the relevant DTs. As shown, the Raman spectra signatures contained information concerning the spatial structure of the graphene domains, while the molecule necklaces were responsible for the IR spectra. Suggested sets of general frequency kits facilitate the detailed chemical analysis. Express analysis of a shungite carbon, composed of rGO basic structural units, revealed the high ability of the approach.
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spelling pubmed-92664652022-07-09 Virtual Vibrational Analytics of Reduced Graphene Oxide Sheka, Elena F. Popova, Nadezhda A. Int J Mol Sci Article The digital twin concept lays the foundation of the virtual vibrational analytics suggested in the current paper. The latter presents extended virtual experiments aimed at determining the specific features of the optical spectra of the studied molecules that provide reliable express analysis of the body spatial structure and chemical content. Reduced graphene oxide was selected as the virtual experiment goal. A set of nanosize necklaced graphene molecules, based on the same graphene domain but differing by the necklace contents, were selected as the relevant DTs. As shown, the Raman spectra signatures contained information concerning the spatial structure of the graphene domains, while the molecule necklaces were responsible for the IR spectra. Suggested sets of general frequency kits facilitate the detailed chemical analysis. Express analysis of a shungite carbon, composed of rGO basic structural units, revealed the high ability of the approach. MDPI 2022-06-23 /pmc/articles/PMC9266465/ /pubmed/35806012 http://dx.doi.org/10.3390/ijms23136978 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Sheka, Elena F.
Popova, Nadezhda A.
Virtual Vibrational Analytics of Reduced Graphene Oxide
title Virtual Vibrational Analytics of Reduced Graphene Oxide
title_full Virtual Vibrational Analytics of Reduced Graphene Oxide
title_fullStr Virtual Vibrational Analytics of Reduced Graphene Oxide
title_full_unstemmed Virtual Vibrational Analytics of Reduced Graphene Oxide
title_short Virtual Vibrational Analytics of Reduced Graphene Oxide
title_sort virtual vibrational analytics of reduced graphene oxide
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9266465/
https://www.ncbi.nlm.nih.gov/pubmed/35806012
http://dx.doi.org/10.3390/ijms23136978
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