The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule
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Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Molecular 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.
Açıklama
Anahtar Kelimeler
Density Functional Theory, Detonation Velocity, Detonation Pressure, Heat of Detonation, Oxygen Balance
Kaynak
Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
26
Sayı
3
