Enhanced Corrosion-Inhibition performance of amino Gossypol: A comprehensive theoretical study

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dc.authorid/0000-0003-0610-8218
dc.authoridcolak, suleyman gokhan/0000-0002-4978-1499
dc.contributor.authorBerdimuradov, Khasan
dc.contributor.authorBerdimurodov, Elyor
dc.contributor.authorEl Ibrahimi, Brahim
dc.contributor.authorDemir, Muslum
dc.contributor.authorColak, Suleyman Gokhan
dc.contributor.authorTuezuen, Burak
dc.contributor.authorRakhmatullaeva, Mavjuda
dc.date.accessioned2025-05-04T16:47:14Z
dc.date.available2025-05-04T16:47:14Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis study highlights the potential of amino gossypol as a green corrosion inhibitor. Comprehensive DFT calculations reveal that the electronic properties of amino gossypol, including HOMO and LUMO values, which indicate its strong electron transfer capacity and effective adsorption on steel surfaces. DFT research demonstrates a good electron transfer capacity with HOMO and LUMO values of -5.1103 eV and -0.947 eV, respectively. The study employs (molecular dynamics (MD) and Monte Carlo (MC)) simulations to investigate the interaction dynamics of amino gossypol with steel, demonstrating robust adsorption energy and the formation of a stable protective layer. The inhibitor's adsorption energy of -65.108 Kcal/mol shows robust and spontaneous adhesion to steel, increased by its optimized molecular structure and physisorption and chemisorption methods. The substantial polarizability (gamma DFTInh = 452.31) and specific charge distribution, with significant negative charges on oxygen atoms, facilitate efficient corrosion inhibition. Theoretical results, including reactivity indices such as chemical softness (0.4804) and electrophilicity index (2.2031), establish a strong platform for future practical investigation and possible commercial use of amino gossypol. MD simulations confirm the formation of a stable and persistent protective layer on Fe(110) surfaces. Amino gossypol is presented as an environmentally friendly and sustainable corrosion inhibitor, aligning with the growing demand for green industrial solutions. The theoretical and computational analyses predict significant corrosion inhibition performance of amino gossypol, supported by its optimized molecular structure and strong binding affinity to steel.
dc.description.sponsorshipThe authors express their gratitude to the 101083216 - ECAMPUZ European World Talent Camp for Uzbekistan Scientists in Food Science and Technology - ERASMUS-EDU-2022-CBHE project.r The authors express their gratitude to the 101083216 - ECAMPUZ European World Talent Camp for Uzbekistan Scientists in Food Science and Technology - ERASMUS-EDU-2022-CBHE project.
dc.identifier.doi10.1016/j.comptc.2024.114920
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85206626579
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2024.114920
dc.identifier.urihttps://hdl.handle.net/20.500.12418/35543
dc.identifier.volume1241
dc.identifier.wosWOS:001341105900001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250504
dc.subjectCorrosion inhibitor
dc.subjectGossypol
dc.subjectCorrosion protection
dc.subjectTheoretical analysis
dc.subjectDFT
dc.subjectMD and MC simulations
dc.subjectRDF analysis
dc.subjectFukui analysis
dc.titleEnhanced Corrosion-Inhibition performance of amino Gossypol: A comprehensive theoretical study
dc.typeArticle

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