New chlorophenyl-imidazole derivative as a novel corrosion inhibitor in the gas and oil industry

Journal of Physics and Chemistry of Solids, Год журнала: 2023, Номер 179, С. 111409 - 111409

Опубликована: Апрель 25, 2023

Язык: Английский

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Corrosion inhibition potential of 2-[(5-methylpyrazol-3-yl)methyl]benzimidazole against carbon steel corrosion in 1 M HCl solution: Combining experimental and theoretical studies

Journal of Molecular Liquids, Год журнала: 2020, Номер 321, С. 114750 - 114750

Опубликована: Ноя. 12, 2020

Язык: Английский

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The corrosion inhibition and adsorption behavior of mercaptobenzimidazole and bis-mercaptobenzimidazole on carbon steel in 1.0 M HCl: Experimental and computational insights

Surfaces and Interfaces, Год журнала: 2021, Номер 24, С. 101095 - 101095

Опубликована: Март 21, 2021

Язык: Английский

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DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

Scientific Reports, Год журнала: 2021, Номер 11(1)

Опубликована: Фев. 12, 2021

Abstract Five novel pyrazolylnucleosides have been evaluated theoretically for their corrosion inhibition efficiency on the Cu(111) surface in acidic media. DFT calculations were carried out to exhibit intrinsic properties such as lowest unoccupied (E LUMO ) and highest occupied HOMO molecular orbital energies, well energy gap (∆E), chemical hardness (η), softness (σ), electronegativity (χ), electrophilicity (ω) nucleophilicity (ε). The theoretical FT-IR spectra recorded indicate presence of specific bonds studied molecules. interactions between inhibitor molecules metal investigated using dynamics simulations Monte Carlo (MC) simulations. As a result, we found that 5a – e strong with surface, therefore excellent predictive power against copper corrosion.

Язык: Английский

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Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids

Journal of Molecular Liquids, Год журнала: 2021, Номер 337, С. 116458 - 116458

Опубликована: Май 11, 2021

Язык: Английский

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Quantum chemical and molecular dynamic simulation studies for the identification of the extracted cinnamon essential oil constituent responsible for copper corrosion inhibition in acidified 3.0 wt% NaCl medium

Inorganic Chemistry Communications, Год журнала: 2020, Номер 124, С. 108409 - 108409

Опубликована: Дек. 29, 2020

Язык: Английский

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Cabbage extract as an eco-friendly corrosion inhibitor for X70 steel in hydrochloric acid medium

Journal of Molecular Liquids, Год журнала: 2022, Номер 362, С. 119733 - 119733

Опубликована: Июнь 27, 2022

Язык: Английский

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Insight into the anti-corrosion mechanism Veratrum root extract as a green corrosion inhibitor

Journal of Molecular Liquids, Год журнала: 2021, Номер 334, С. 116110 - 116110

Опубликована: Апрель 21, 2021

Язык: Английский

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Corrosion inhibition of SS 316L by organic compounds: Experimental, molecular dynamics, and conceptualization of molecules–surface bonding in H2SO4 solution

Applied Surface Science, Год журнала: 2022, Номер 612, С. 155755 - 155755

Опубликована: Ноя. 19, 2022

Язык: Английский

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Heteropolysaccharides in sustainable corrosion inhibition: 4E (Energy, Economy, Ecology, and Effectivity) dimensions

International Journal of Biological Macromolecules, Год журнала: 2023, Номер 235, С. 123571 - 123571

Опубликована: Фев. 5, 2023

Язык: Английский

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