A theoretical investigation of some N-hydroxymethyl amino acids as corrosion inhibitors for mild steel

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dc.contributor.authorÖzdemir, Emre
dc.contributor.authorGece, Ender Gökhan
dc.date.accessioned2021-03-20T20:26:52Z
dc.date.available2021-03-20T20:26:52Z
dc.date.issued2019
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Metalurji ve Malzeme Mühendisliği Bölümüen_US
dc.description59th International Scientific Conference of Riga Technical University (RTU) Section of Materials Science and Applied Chemistry, MSAC 2018 -- 26 October 2018 through 26 October 2018 -- -- 229619en_US
dc.description.abstractIn this study the dependence of corrosion inhibition and microbial effects of four N-hydroxymethylated amino acids on their molecular and electronic structure was analyzed using density functional theory calculations. Quantum chemical parameters, such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (?E) were calculated at the B3LYP/6-311G++(d,p) basis set. Although no simple relationship between the inhibition performance and the calculated data could be discerned, the comparison of inactivation rate constants with energetic parameters suggested that microbial effects of the compounds can be explained in terms of their side chain disparities. © 2019 Trans Tech Publications, Switzerlanden_US
dc.identifier.doi10.4028/www.scientific.net/KEM.800.108en_US
dc.identifier.endpage112en_US
dc.identifier.isbn9783035714074
dc.identifier.issn1013-9826
dc.identifier.scopus2-s2.0-85070976785en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage108en_US
dc.identifier.urihttp://doi.org/10.4028/www.scientific.net/KEM.800.108
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1303
dc.identifier.volume800 KEMen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorÖzdemir, Emre
dc.language.isoenen_US
dc.publisherTrans Tech Publications Ltden_US
dc.relation.ispartofKey Engineering Materialsen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBiocideen_US
dc.subjectCorrosion inhibitoren_US
dc.subjectDensity functional theoryen_US
dc.subjectN-hydroxymethyl amino aciden_US
dc.titleA theoretical investigation of some N-hydroxymethyl amino acids as corrosion inhibitors for mild steelen_US
dc.typeConference Objecten_US

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