Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study

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dc.contributor.authorÖnal, Müşerref
dc.contributor.authorMert, Mehmet Erman
dc.contributor.authorHilal, Cihat
dc.date.accessioned2023-04-10T20:27:54Z
dc.date.available2023-04-10T20:27:54Z
dc.date.issued2021
dc.departmentRektörlük, Rektörlüğe Bağlı Birimler, Düzce Üniversitesi Dergilerien_US
dc.description.abstractPentaerythritol tetranitrate (PETN, C5H8N4O12) is a relatively stable explosive nitrate ester molecule. It has been widely used in various military and public industrial productions. In this study, the solubility tendency of PETN in different organic solvents was investigated theoretically. Several physicochemical parameters of PETN such as density, detonation pressure, temperature, rate and products of detonation reaction were investigated using the B3LYP functional and basic set of polarization functions (d, p) containing 6-31G**. The obtained results have been compared with the literature values. Furthermore, the stability and reactivity of PETN in acetone, diethyl ether, ethanol, tetrahydrofuran, toluene and methylene chloride were examined. Results revealed toluene is a good solvent to increase the explosive properties of PETN.en_US
dc.identifier.doi10.29130/dubited.896332
dc.identifier.endpage1241en_US
dc.identifier.issn2148-2446
dc.identifier.issue4en_US
dc.identifier.startpage1227en_US
dc.identifier.trdizinid498530en_US
dc.identifier.urihttp://doi.org/10.29130/dubited.896332
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/498530
dc.identifier.urihttps://hdl.handle.net/20.500.12684/11800
dc.identifier.volume9en_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.relation.ispartofDüzce Üniversitesi Bilim ve Teknoloji Dergisien_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleDetonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Studyen_US
dc.typeArticleen_US

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