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

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dc.contributor.authorHilal, Cihat
dc.contributor.authorÖnal, Müşerref
dc.contributor.authorMert, Mehmet Erman
dc.date.accessioned2025-01-06T17:23:10Z
dc.date.available2025-01-06T17:23:10Z
dc.date.issued2021
dc.departmentAdana Alparslan Türkeş Bilim ve Teknoloji Üniversitesi
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.
dc.identifier.doi10.29130/dubited.896332
dc.identifier.endpage1241
dc.identifier.issn2148-2446
dc.identifier.issue4
dc.identifier.startpage1227
dc.identifier.trdizinid498530
dc.identifier.urihttps://doi.org/10.29130/dubited.896332
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/498530
dc.identifier.urihttps://hdl.handle.net/20.500.14669/665
dc.identifier.volume9
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofDüzce Üniversitesi Bilim ve Teknoloji Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241211
dc.subjectKimya
dc.subjectAnalitik
dc.subjectKimya
dc.subjectUygulamalı
dc.subjectFizikokimya
dc.titleDetonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study
dc.typeArticle

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