Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation

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dc.date.accessioned2024-03-08T05:06:58Z
dc.date.available2024-03-08T05:06:58Z
dc.date.issued2023tr
dc.departmentFen Fakültesitr
dc.description.abstractIn many studies published in recent years, corrosion scientists proved that various drug molecules can exhibit high inhibition performance against the corrosion of metal surfaces and alloys. This study presents the adsorption behaviour and inhibition mechanism of Omeprazole and Tinidazole on steel surface in gas phase and aqueous acidic conditions using quantum chemical calculations and molecular dynamics simulations. Well-known quantum chemical parameters such as EHOMO, ELUMO, energy gaps, dipole moment, global hardness, softness, electrophilicity, electrodonating power, electroaccepting power and the fraction of electron transfer, were calculated to understand the corrosion inhibition properties and interactions with the steel surface of the studied molecules. Fukui indices analysis was performed to identify the local reactivities of the molecules. Additionally, Monte Carlo simulations were used to determine the optimal adsorption configuration of the inhibitors onto a Fe (1 1 0) surface. The study's findings provide valuable insights into preventing corrosion of steel surfaces in aqueous acidic environments. The theoretical data obtained was evaluated in terms of Maximum Hardness, Minimum Polarizability and Minimum Electrophilicity Principles.tr
dc.identifier.scopus2-s2.0-85172796783en_US
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://hdl.handle.net/20.500.12418/14991
dc.identifier.wosWOS:001070153000001en_US
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.relation.publicationcategoryUluslararası Hakemli Dergide Makale - Başka Kurum Yazarıtr
dc.rightsinfo:eu-repo/semantics/openAccesstr
dc.titleMolecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigationen_US
dc.typeArticleen_US

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