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

Öz

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.

Anahtar Kelimeler

• Density Functional Theory
• Detonation Velocity
• Detonation Pressure
• Heat of Detonation
• Oxygen Balance

PETN Molekülünün Patlama Özelliklerine BTTN, TMETN and DEGDN Moleküllerinin Etkileri

Öz

Moleküler modelleme deney yapmaksızın moleküllerin fiziksel ve kimyasal özellikleri hakkında değerli veriler sunan bir araçtır. Bu yöntem sentezlenecek enerjik moleküllerin performanslarının hesaplanmasına olanak sağlamaktadır. Çalışmada enerjik organik bileşik olan Pentaeritritol tetranitrat (PETN), Bütantriol trinitrat (BTNN), Trimetiloletan trinitrat (TMETN) ve Dietilen glikol dinatrat (DEGDN) moleküllerinin patlama parametreleri kuramsal olarak hesaplanmış ve bazı değerler literatür değerleriyle karşılaştırılmıştır. Ayrıca PETN ve diğer moleküller arasında farklı üç boyutlu moleküller modellenmiştir. Patlama özelliklerinin hesaplanması için B3LYP 6-31G (d,p) temel seti ile yoğunluk fonksiyonel teorisi (YFT) kullanılmıştır. Tüm moleküllerin PETN’ nin patlama parametrelerini artırıcı etkide bulunduğu sonucuna ulaşılmıştır.

Anahtar Kelimeler

• Yoğunluk Fonksiyonu Teorisi
• Patlama Hızı
• Patlama Basıncı
• Patlama Isısı
• Oksijen İçeriği

Kaynakça

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