Exploring the mechanism of nerve agent (Tabun and Sarin) adsorption on carbon nanocones: Computational insights

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dc.contributor.authorHaziri, Veton
dc.contributor.authorBerisha, Avni
dc.contributor.authorHaliti, Majlinda
dc.contributor.authorKaya, Savaş
dc.contributor.authorThaçi, Veprim
dc.contributor.authorSeydou, Mahamadou
dc.date.accessioned2024-10-26T17:51:39Z
dc.date.available2024-10-26T17:51:39Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractCarbon NanoCones (CNCs), distinguished by their conical shape and large surface area, are evaluated for their potential application in nerve gas [tabun (GA) and sarin (GB)] adsorption. Density Functional Theory (DFT) calculations, Molecular Dynamics (MD), and Monte Carlo (MC) simulations are employed to investigate this phenomenon comprehensively. The study findings indicate that tabun (GA) and sarin (GB) undergo spontaneous adsorption, characterized by significant negative energy values. Density Functional Theory (DFT) calculations indicate electron donation tendencies of nerve agents to CNC surfaces. Computational analysis shows higher adsorption efficiency in the inner portion (P1) of CNCs. Molecular Dynamics (MD) and Monte Carlo (MC) simulations confirm planar adsorption configurations parallel to CNC surfaces. The DFT calculations show that GA has a far greater adsorption energy on a Carbon Nanocone compared to GB (?44.96 kcal/mol for GA, whereas GB has an adsorption energy of ?35.95 kcal/mol). Furthermore, the analysis reveals significant differences between Sarin and Tabun nerve agents. Sarin exhibits higher global hardness, indicating increased stability, while Tabun shows higher overall softness, suggesting greater reactivity. Despite similar electronegativities, Sarin's greater ionization energy and electron affinity imply enhanced stability and reactivity. Differences in HOMO and LUMO energies highlight unique reactivity profiles, with Sarin being more susceptible to nucleophilic attacks and Tabun to electrophilic attack. Sarin's larger energy gap between HOMO and LUMO orbitals signifies its superior stability under electronic disturbances. © 2024
dc.identifier.doi10.1016/j.molliq.2024.125176
dc.identifier.issn0167-7322
dc.identifier.scopus2-s2.0-85196281116
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2024.125176
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26363
dc.identifier.volume407
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Liquids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAdsorption; Carbon Nano cones; DFT; MC; Sarin; Tabun
dc.titleExploring the mechanism of nerve agent (Tabun and Sarin) adsorption on carbon nanocones: Computational insights
dc.typeArticle

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