The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule

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dc.contributor.authorHilal, Cihat
dc.contributor.authorVarıs, Serhat
dc.contributor.authorMert, Mehmet Erman
dc.contributor.authorÖnal, Müşerref
dc.contributor.authorSarıkaya, Yüksel
dc.date.accessioned2025-01-06T17:22:43Z
dc.date.available2025-01-06T17:22:43Z
dc.date.issued2022
dc.departmentAdana Alparslan Türkeş Bilim ve Teknoloji Üniversitesi
dc.description.abstractMolecular modelling is an appreciated tool that brings valuable data on physical and chemical characteristics of materials that eliminates the necessity of conducting any experiment. This method allows to calculate the performance of energetic molecules to be synthesized. In the work, the detonation parameters of the energetic organic compounds Pentaerythritol tetranitrate(PETN), Butanetriol trinitrate (BTTN), Trimetylolethane trinitrate (TMETN) and Diethyleneglycol dinitrate (DEGDN) has theoretically been calculated and some values compared with the literature values. Moreover, three hypothetical molecules combining PETN with other explosive molecules have been designed. The detonation properties have been calculated using density functional theory (DFT) with B3LYP/6-31G (d,p) basis set. It has been concluded that all molecules have the effect of increasing the explosion parameters of PETN.
dc.identifier.doi10.19113/sdufenbed.1055889
dc.identifier.endpage371
dc.identifier.issn1300-7688
dc.identifier.issn1308-6529
dc.identifier.issue3
dc.identifier.startpage366
dc.identifier.trdizinid1143925
dc.identifier.urihttps://doi.org/10.19113/sdufenbed.1055889
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1143925
dc.identifier.urihttps://hdl.handle.net/20.500.14669/477
dc.identifier.volume26
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofSüleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241211
dc.subjectDensity Functional Theory
dc.subjectDetonation Velocity
dc.subjectDetonation Pressure
dc.subjectHeat of Detonation
dc.subjectOxygen Balance
dc.titleThe Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule
dc.typeArticle

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