Computational methods used in corrosion inhibition research

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dc.contributor.authorKaya, Savaş
dc.contributor.authorIkot, Akpan N.
dc.contributor.authorKumar, Ashish
dc.contributor.authorŞimşek, Selçuk
dc.contributor.authorZhu, Mengyue
dc.contributor.authorGuo, Lei
dc.date.accessioned2024-10-26T17:51:36Z
dc.date.available2024-10-26T17:51:36Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe one of the main aims of theoretical and computational chemists and physicists is to develop new theories, theorems, electronic structure principles, chemical approaches and guiding rules to analyze the chemical behaviors of chemical species under certain conditions. The most important theory for the chemical reactivity analysis is density functional theory (DFT) introduced by especially Prof Kohn. Conceptual density functional theory (CDFT) is one of the useful branches of DFT and proposes to predict the chemical reactivity via simple and useful equations and electronic structure studies. CDFT based electronic structure principles like maximum hardness, minimum polarizability, and minimum electrophilicity principles are quite successful in the estimation of corrosion inhibition efficiencies of the molecules. The data obtained in the light of molecular dynamic and Monte Carlo simulations, as well as first-principles calculations provide remarkable information about the adsorption characteristics of inhibitor molecules. In this chapter, computational methods used in corrosion inhibition studies are presented as detailed. The chapter will be helpful for corrosion scientists using computational tools. © 2022 Elsevier Inc. All rights reserved.
dc.identifier.doi10.1016/B978-0-323-91176-4.00016-7
dc.identifier.endpage538
dc.identifier.isbn978-032391176-4
dc.identifier.isbn978-032399842-0
dc.identifier.scopus2-s2.0-85138096760
dc.identifier.startpage527
dc.identifier.urihttps://doi.org/10.1016/B978-0-323-91176-4.00016-7
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26314
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofEco-Friendly Corrosion Inhibitors: Principles, Designing and Applications
dc.relation.publicationcategoryKitap Bölümü - Uluslararası
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCDFT; DFT; First-principles calculations; Molecular dynamic simulation; Monte Carlo; QSAR
dc.titleComputational methods used in corrosion inhibition research
dc.typeBook Chapter

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