Bio-based ionic liquid as a corrosion inhibitor for mild steel in 5% HCl solution: Experimental and theoretical investigation

Sustainable Chemistry and Pharmacy, Год журнала: 2024, Номер 39, С. 101614 - 101614

Опубликована: Май 20, 2024

Язык: Английский

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Quantum chemical calculation for synthesis some thiazolidin-4-one derivatives

Journal of Molecular Structure, Год журнала: 2024, Номер 1308, С. 138055 - 138055

Опубликована: Март 20, 2024

Язык: Английский

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1,2,4-triazole-5-thione derivative for inhibiting carbon steel corrosion in 1M HCl: Synthesis, electrochemical, SEM/EDX, DFT, and MD investigations

Journal of Molecular Structure, Год журнала: 2024, Номер 1303, С. 137577 - 137577

Опубликована: Янв. 16, 2024

Язык: Английский

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Corrosion inhibition performance of benzimidazole derivatives for protection of carbon steel in hydrochloric acid solution

RSC Advances, Год журнала: 2024, Номер 14(41), С. 30295 - 30316

Опубликована: Янв. 1, 2024

This paper presents a comprehensive study on the corrosion inhibition properties of new organic compounds, (1

Язык: Английский

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Comprehensive Analysis of a Thiazole-Substituted Corrosion Inhibitor's Impact on N80 Carbon Steel in Acidic Conditions: Integrating Computational Predictions with Experimental Verifications

Materials Chemistry and Physics, Год журнала: 2024, Номер 320, С. 129405 - 129405

Опубликована: Май 2, 2024

Язык: Английский

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The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1237, С. 114645 - 114645

Опубликована: Май 17, 2024

Язык: Английский

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Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations

Corrosion Reviews, Год журнала: 2024, Номер 42(6), С. 775 - 793

Опубликована: Июль 19, 2024

Abstract This work presents a multiscale theoretical investigation into the potential of quinoxaline derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe(110), Cu(111), and Al(110)). Employing combined approach combining density functional theory (DFT) Monte Carlo simulations, we explore relationship between molecular structure, electronic properties, adsorption behavior. Density dynamics simulations (MDS) were used to investigate characteristics diverse compounds. The study included key parameters including highest occupied orbital energy ( E HOMO ), lowest unoccupied LUMO gap g ) , dipole moment, global hardness, softness σ ionization I electron affinity A electronegativity χ back-donation b−d electrophilicity ω transfer, nucleophilicity ε total (sum zero-point energies). These alongside energies (following trend Q6 > Q2 Q3 Q4 Q5 Q1), are identify promising inhibitor candidates establish structure–property relationships governing their effectiveness. results suggest that efficiency increases with decreasing frontier orbitals. Notably, protonated state exhibits high reactivity, low stability, strong adsorption, making it candidate further exploration. comprehensive offers crucial insights conceptual development new powerful inhibitors.

Язык: Английский

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Experimental and computational identification investigations of anticorrosion of Cistus Ladaniferus essential oil for mild steel in hydrochloric solution

International Journal of Electrochemical Science, Год журнала: 2025, Номер unknown, С. 100968 - 100968

Опубликована: Фев. 1, 2025

Язык: Английский

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Hydroxyapatite biomaterials: a comprehensive review of their properties, structures, clinical applications, and producing techniques

Reviews in Inorganic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Июнь 6, 2024

Abstract Before employing a biomedical material in medical applications, researcher must possess comprehensive knowledge regarding its chemical, physical, biological, structural, and mechanical properties. Hydroxyapatite (HAp, Ca 10 (PO 4 ) 6 (OH) 2 is vital constituent of the calcium orthophosphate group. The exhibits good dielectric biological compatibility, diamagnetic behavior, thermal stability, osteoconductivity, bioactivity. Additionally, it has Ca:P molar ratio 1.67. Because HAp chemical composition that quite similar to normal bone teeth, potential be used as for implant implantation fractured portions human skeletal system. Many ways generating nanoparticles have been found result increasing usage medicine. conditions under which generated determine physical properties, crystalline structure, form. This study provides detailed information on HAp’s characteristics manufacturing procedures, well revealing structure

Язык: Английский

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DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115161 - 115161

Опубликована: Март 1, 2025

Язык: Английский

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