Comparison of traditional and fullerene-based adsorbents for extraction of 1,4-dioxane and 2-methyl-1,3-dioxolane from milk

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dc.authoridPodlivaev, Alexei/0000-0002-4941-7769
dc.authoridMaslov, Mikhail/0000-0001-8498-4817
dc.authoridKatin, Konstantin/0000-0003-0225-5712
dc.authoridGrishakov, Konstantin/0000-0002-2404-0870
dc.authoridKochaev, Aleksey/0000-0002-3521-5891
dc.contributor.authorKochaev, A., I
dc.contributor.authorRazavi, R.
dc.contributor.authorKaya, S.
dc.contributor.authorMogaddam, M. R. A.
dc.contributor.authorAltunay, N.
dc.contributor.authorNemati, M.
dc.contributor.authorKatin, K. P.
dc.date.accessioned2024-10-26T18:09:57Z
dc.date.available2024-10-26T18:09:57Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractUsing density functional methods, the results of the analysis of traditional adsorbents and adsorbents based on nanosized particles capable of trapping 1,4-dioxane and 2-methyl-1,3-dioxolane molecules in milk are presented. We considered the following interacting compounds: 1,4-dioxane - primary amine, 1,4-dioxane - secondary amine, 1,4-dioxane - fullerene C-20, 1,4-dioxane-a fragment of the structure of activated carbon, 2-methyl-1,3-dioxolane - primary amine, 2-methyl-1,3-dioxolane-secondary amine, 2-methyl-1,3-dioxolane - fullerene C-20, 2-methyl-1,3-dioxolane - a fragment of the structure of activated carbon. We determined the optimal configurations of the corresponding interacting structures, estimated their binding energies and chemical potentials. The highest binding energy was obtained for 1,4-dioxane adsorbed on C-20 fullerene. At the same time, the energy gaps between the occupied HOMO and unoccupied LUMO molecular states were calculated, which makes it possible to characterize the reactivity and stability of molecules. Compounds of 1,4-dioxane and 2-methyl-1,3-dioxolane with amines have rather large gaps HOMO-LUMO. Using the concept of the electronic localization function, we found that a covalent bond is formed between 1,4-dioxane and C-20 fullerene with a sufficiently high degree of electron localization in the bond region. In other cases, the value of the localization function indicates the absence of a chemical bond between the compounds. The proposed study gives recommendations on the adsorption of 1,4-dioxane and 2-methyl-1,3-dioxolane for further solid-phase microextraction, which will allow them to be found in milk by gas chromatography using a flame ionization detector.
dc.description.sponsorshipMinistry of Science and Higher Education of the Russian Federation [075-10-2021-107, 0000000007521R500002]
dc.description.sponsorshipThe presented study was carried out under the project Development of low-cost technology for efficient detection of low concentrations of dioxane and dioxolane from milk samples by micro solid-phase extraction and gas chromatography technique with the support of the Ministry of Science and Higher Education of the Russian Federation (Agreement No. 075-10-2021-107 dated September 24, 2021; Government contract identifier 0000000007521R500002).
dc.identifier.doi10.22226/2410-3535-2021-4-442-446
dc.identifier.endpage446
dc.identifier.issn2218-5046
dc.identifier.issn2410-3535
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85122142102
dc.identifier.scopusqualityQ3
dc.identifier.startpage442
dc.identifier.urihttps://doi.org/10.22226/2410-3535-2021-4-442-446
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30359
dc.identifier.volume11
dc.identifier.wosWOS:000744201300012
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherRussian Acad Sciences, Inst Metals Superplasticity Problems
dc.relation.ispartofLetters on Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectadsorption
dc.subjectdioxane
dc.subjectdensity functional theory
dc.subjectsolid-phase microextraction
dc.titleComparison of traditional and fullerene-based adsorbents for extraction of 1,4-dioxane and 2-methyl-1,3-dioxolane from milk
dc.typeArticle

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