STUDY OF THE MECHANISM OF DEGRADATION OF DISPERSE RED 1 USING COLD ATMOSPHERIC PLASMA BASED ON DFTB+ SIMULATIONS
In this study, the effectiveness of cold atmospheric plasma (CAP) technology in wastewater treatment was studied. CAP is known as an effective and promising method for decomposing organic pollutants. Here we investigate the mechanism of decomposition of the disperse red 1 dye contaminant under CAP conditions was studied using density functional hard binding (DFTB+) simulations using oxygen radicals. The article provides a detailed description of the simulation methodology and parameters, and analyzes the process of paint degradation under the influence of CAP. The research results are important for illuminating interactions at the molecular level and the main mechanisms of the process. The results presented in this article demonstrate the effectiveness of DFTB+ simulations in the development of optimized systems for sustainable wastewater treatment and the development of advanced decomposition strategies of CAP technology.
1. Gururani, P., et al., Cold plasma technology: advanced and sustainable approach for wastewater treatment. Environmental Science and Pollution Research, 2021: p. 1-21.
2. Bashir, I., et al., Concerns and threats of contamination on aquatic ecosystems. Bioremediation and biotechnology: sustainable approaches to pollution degradation, 2020: p. 1-26.
3. Barjasteh, A., et al., Recent progress in applications of non-thermal plasma for water purification, bio-sterilization, and decontamination. applied sciences, 2021. 11(8): p. 3372.
4. Deng, Y. and R. Zhao, Advanced oxidation processes (AOPs) in wastewater treatment. Current pollution reports, 2015. 1(3): p. 167-176.
5. Murugesan, P., J. Moses, and C. Anandharamakrishnan, Water decontamination using non-thermal plasma: Concepts, applications, and prospects. Journal of Environmental Chemical Engineering, 2020. 8(5): p. 104377. 6. Singh Saharan, B., A. Grewal, and P. Kumar, Biotechnological production of polyhydroxyalkanoates: a review on trends and latest developments. Chinese Journal of Biology, 2014. 2014(1): p. 802984.
7. Diamond, J., J. Profili, and A. Hamdan, Characterization of various air plasma discharge modes in contact with water and their effect on the degradation of reactive dyes. Plasma Chemistry and Plasma Processing, 2019. 39: p. 1483-1498. 8. Aradi, B., B. Hourahine, and T. Frauenheim, DFTB+, a sparse matrix-based implementation of the DFTB method. The Journal of Physical Chemistry A, 2007. 111(26): p. 5678-5684.
9. Qian, H.-J., et al., Reactive molecular dynamics simulation of fullerene combustion synthesis: ReaxFF vs DFTB potentials. Journal of chemical theory and computation, 2011. 7(7): p. 2040-2048. 10. Gaus, M., A. Goez, and M. Elstner, Parametrization and benchmark of DFTB3 for organic molecules. Journal of Chemical Theory and Computation, 2013. 9(1): p. 338-354.
11. Kubillus, M., et al., Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems. Journal of chemical theory and computation, 2015. 11(1): p. 332-342. 12. Nabiyeva, N., et al., Preliminary study on degradation mechanisms of plasma-treated DR1 by atomistic simulations. Plasma Science and Technology, 2024.
13. da Silva Leite, L., et al., Monitoring ecotoxicity of disperse red 1 dye during photo-Fenton degradation. Chemosphere, 2016. 148: p. 511-517.
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