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Updated: Sep 5, 2025
08:57
Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions
Published on: July 3, 2025
554
Virtual Vibrational Analytics of Reduced Graphene Oxide
Elena F Sheka1, Nadezhda A Popova1
1Institute of Physical Researches and Technology, Peoples' Friendship University of Russia (RUDN University), 117198 Moscow, Russia.
International Journal of Molecular Sciences
|July 9, 2022
Summary
Digital twins enable virtual vibrational analytics for molecular analysis. This approach uses Raman and IR spectra for rapid assessment of spatial structure and chemical composition, as demonstrated with reduced graphene oxide.
Area of Science:
- Materials Science
- Computational Chemistry
- Spectroscopy
Background:
- The digital twin concept offers a powerful framework for advanced computational modeling and simulation.
- Virtual vibrational analytics can provide insights into molecular structure and composition without physical experimentation.
- Understanding the spectral properties of materials like graphene is crucial for various applications.
Purpose of the Study:
- To introduce and validate a digital twin-based virtual vibrational analytics approach.
- To determine spectral features for express analysis of molecular spatial structure and chemical content.
- To apply the methodology to reduced graphene oxide (rGO) and shungite carbon.
Main Methods:
- Development of digital twins representing nanosize necklaced graphene molecules.
- Execution of extended virtual experiments to analyze optical spectra (Raman and IR).
- Correlation of spectral signatures with molecular spatial structure and necklace composition.
Main Results:
- Raman spectra signatures were found to contain information on graphene domain spatial structure.
- Infrared (IR) spectra were indicative of the molecule necklace contents.
- General frequency kits were proposed to facilitate detailed chemical analysis.
- The approach demonstrated high efficacy in the express analysis of shungite carbon.
Conclusions:
- Digital twin-driven virtual vibrational analytics is a viable method for molecular characterization.
- Distinct spectral features (Raman and IR) provide complementary information on molecular structure and composition.
- The developed approach enables rapid and reliable analysis of complex carbon materials.
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