Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1238, P. 114702 - 114702

Published: June 12, 2024

Language: Английский

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A comparative density functional theory (DFT) and molecular dynamics study on Natamycin and Cefmetazole as effective corrosion inhibitor for mild steel: Electronic properties and adsorption behavior

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115200 - 115200

Published: March 1, 2025

Language: Английский

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State-of-the-art progress on artificial intelligence and machine learning in accessing molecular coordination and adsorption of corrosion inhibitors

Applied Physics Reviews, Journal Year: 2025, Volume and Issue: 12(1)

Published: Jan. 6, 2025

Artificial intelligence (AI) and machine learning (ML) have attracted the interest of research community in recent years. ML has found applications various areas, especially where relevant data that could be used for algorithm training retraining are available. In this review article, been discussed relation to its corrosion science, monitoring control. tools techniques, structure modeling methods, were thoroughly discussed. Furthermore, detailed inhibitor design/modeling coupled with associated limitations future perspectives reported.

Language: Английский

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Oxidative Desulphurization of Model Diesel Fuel Using Supported Iron Oxide Catalyst Doped with Cobalt and Nickel

Chemistry Africa, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 17, 2025

Language: Английский

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Expired Lircetam drug as a corrosion inhibitor for low-carbon steel in 1 M HCl: Experimental, theoretical, and quantum chemical insights

Results in Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 100459 - 100459

Published: Feb. 1, 2025

Language: Английский

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Effect of spinach (Spinacia oleracea) leaf extract on the aluminum (Al) as a green corrosion inhibitor in HCl medium

Hybrid Advances, Journal Year: 2024, Volume and Issue: 7, P. 100283 - 100283

Published: Aug. 27, 2024

Green corrosion inhibitors have recently attracted much attention due to their non-toxic properties, especially plant extracts. This study used spinach leaf extract (Spinacia oleracea) as a inhibitor on aluminum in an HCl medium. Spinach was obtained by maceration method, using ethanol the solvent, which then distilled purify extract. The inhibition properties were studied gravimetric method. results showed that can efficiently decrease rate of medium, achieving maximum efficiency 96.7742 %. formed protective layer surface via adsorption and chemisorption, thus increasing coverage blocking mass transfers. As concentration increases, decreases, increases. shows is viable organic option with high efficiency.

Language: Английский

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Highly Efficient and Water-Soluble Substituted Pyridinyl Ethyl Urea Inhibitors for the Protection of Mild Steel in Acidic Medium: An Experimental, DFT, and Molecular Dynamics Studies

Journal of Bio- and Tribo-Corrosion, Journal Year: 2024, Volume and Issue: 10(4)

Published: Aug. 27, 2024

Language: Английский

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Analytical study on mild steel corrosion inhibition in acidic environment: DFT modeling and RSM optimization

Fuel, Journal Year: 2024, Volume and Issue: 381, P. 133729 - 133729

Published: Nov. 14, 2024

Language: Английский

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Role of Green Chemistry in Producing Biodegradable Plastic and Its Role in Sustainable Development

World sustainability series, Journal Year: 2024, Volume and Issue: unknown, P. 23 - 49

Published: Dec. 9, 2024

Language: Английский

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