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Journals / Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2022 / Cilt: 26 - Sayı: 3

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

PETN Molekülünün Patlama Özelliklerine BTTN, TMETN and DEGDN Moleküllerinin Etkileri

Cihat HİLAL
Serhat VARIŞ
Mehmet Erman MERT
Müşerref ÖNAL
Yüksel SARIKAYA
Pages
366–371
Publication Date
2022-12-20
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

It has been concluded that all molecules have the effect of increasing the explosion parameters of PETN.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
📊
Key Findings & Data:This method allows to calculate the performance of energetic molecules to be synthesized.
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Conclusion & Impact:It has been concluded that all molecules have the effect of increasing the explosion parameters of PETN.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Yoğunluk Fonksiyonu Teorisi · Patlama Hızı · Patlama Basıncı

Abstract

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.

Özet

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.

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Cite This Article

HİLAL, C., VARIŞ, S., MERT, M. E., ÖNAL, M., SARIKAYA, Y. (2022). The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 26 - Sayı: 3, 366–371. https://ajindex.com/articles/863818

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