Molecular modelling of compounds used for corrosion inhibition studies: a review

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dc.authoridVerma, chandrabhan/0000-0001-9249-7242
dc.authoridverma, dakeshwar/0000-0002-5484-7595
dc.authoridAkpan, Ekemini Daniel/0000-0003-2402-3402
dc.authoridLGAZ, Hassane/0000-0001-8506-5759
dc.authoridEBENSO, ENO/0000-0002-0411-9258
dc.authoridOlasunkanmi, Lukman/0000-0002-6295-2950
dc.authoridGuo, Lei/0000-0001-7849-9583
dc.contributor.authorEbenso, Eno E.
dc.contributor.authorVerma, Chandrabhan
dc.contributor.authorOlasunkanmi, Lukman O.
dc.contributor.authorAkpan, Ekemini D.
dc.contributor.authorVerma, Dakeshwar Kumar
dc.contributor.authorLgaz, Hassane
dc.contributor.authorGuo, Lei
dc.date.accessioned2024-10-26T18:11:30Z
dc.date.available2024-10-26T18:11:30Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractMolecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds. Some of the common techniques involved in the theoretical studies of corrosion inhibition potential and mechanisms include density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, and artificial neural network (ANN) and quantitative structure-activity relationship (QSAR) modeling. Using computational modelling, the chemical reactivity and corrosion inhibition activities of organic compounds can be explained. The modelling can be regarded as a time-saving and eco-friendly approach for screening organic compounds for corrosion inhibition potential before their wet laboratory synthesis would be carried out. Another advantage of computational modelling is that molecular sites responsible for interactions with metallic surfaces (active sites or adsorption sites) and the orientation of organic compounds can be easily predicted. Using different theoretical descriptors/parameters, the inhibition effectiveness and nature of the metal-inhibitor interactions can also be predicted. The present review article is a collection of major advancements in the field of computational modelling for the design and testing of the corrosion inhibition effectiveness of organic corrosion inhibitors.
dc.description.sponsorshipNational Research Foundation of South Africa; National Natural Science Foundation of China [21706195, 22062022]
dc.description.sponsorshipEEE thanks the National Research Foundation of South Africa for Incentive Funding for Rated Researchers, and LG thanks the National Natural Science Foundation of China (21706195, 22062022) for the funding.
dc.identifier.doi10.1039/d1cp00244a
dc.identifier.endpage20027
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.issue36
dc.identifier.pmid34254097
dc.identifier.scopus2-s2.0-85110526786
dc.identifier.scopusqualityQ1
dc.identifier.startpage19987
dc.identifier.urihttps://doi.org/10.1039/d1cp00244a
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30688
dc.identifier.volume23
dc.identifier.wosWOS:000672472200001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleMolecular modelling of compounds used for corrosion inhibition studies: a review
dc.typeReview Article

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