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

Onal, Muserref; HİLAL, Cihat; MERT, MEHMET ERMAN; VARIS, SERHAT; Sarikaya, Yuksel

doi:10.19113/sdufenbed.1055889

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

Cihat HİLAL, (Ankara Üniversitesi, Fen Fakültesi, Kimya Bölümü, Ankara, Türkiye)

SERHAT VARIS, (TÜBİTAK SAGE, Kompozit ve Polimerik Malzemeler Şubesi, Ankara, Türkiye)

Mehmet Erman MERT, (Adana Alparslan Türkeş Bilim ve Teknoloji Üniversitesi, İleri Teknoloji Araştırma Uygulama Merkezi, Adana, Türkiye)

Müşerref ÖNAL, (Ankara Üniversitesi, Fen Fakültesi, Kimya Bölümü, Ankara, Türkiye)

Yüksel SARIKAYA (Ankara Üniversitesi, Fen Fakültesi, Kimya Bölümü, Ankara, Türkiye)

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Yıl: 2022 Cilt: 26 Sayı: 3 Sayfa Aralığı: 366 - 371 Metin Dili: İngilizce DOI: 10.19113/sdufenbed.1055889 İndeks Tarihi: 21-12-2022

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 Kelime: 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 Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	HİLAL C, VARIS S, MERT M, Onal M, Sarikaya Y (2022). The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. , 366 - 371. 10.19113/sdufenbed.1055889
Chicago	HİLAL Cihat,VARIS SERHAT,MERT MEHMET ERMAN,Onal Muserref,Sarikaya Yuksel The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. (2022): 366 - 371. 10.19113/sdufenbed.1055889
MLA	HİLAL Cihat,VARIS SERHAT,MERT MEHMET ERMAN,Onal Muserref,Sarikaya Yuksel The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. , 2022, ss.366 - 371. 10.19113/sdufenbed.1055889
AMA	HİLAL C,VARIS S,MERT M,Onal M,Sarikaya Y The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. . 2022; 366 - 371. 10.19113/sdufenbed.1055889
Vancouver	HİLAL C,VARIS S,MERT M,Onal M,Sarikaya Y The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. . 2022; 366 - 371. 10.19113/sdufenbed.1055889
IEEE	HİLAL C,VARIS S,MERT M,Onal M,Sarikaya Y "The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule." , ss.366 - 371, 2022. 10.19113/sdufenbed.1055889
ISNAD	HİLAL, Cihat vd. "The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule". (2022), 366-371. https://doi.org/10.19113/sdufenbed.1055889

APA	HİLAL C, VARIS S, MERT M, Onal 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, 26(3), 366 - 371. 10.19113/sdufenbed.1055889
Chicago	HİLAL Cihat,VARIS SERHAT,MERT MEHMET ERMAN,Onal Muserref,Sarikaya Yuksel The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 26, no.3 (2022): 366 - 371. 10.19113/sdufenbed.1055889
MLA	HİLAL Cihat,VARIS SERHAT,MERT MEHMET ERMAN,Onal Muserref,Sarikaya Yuksel The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.26, no.3, 2022, ss.366 - 371. 10.19113/sdufenbed.1055889
AMA	HİLAL C,VARIS S,MERT M,Onal M,Sarikaya Y The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2022; 26(3): 366 - 371. 10.19113/sdufenbed.1055889
Vancouver	HİLAL C,VARIS S,MERT M,Onal M,Sarikaya Y The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2022; 26(3): 366 - 371. 10.19113/sdufenbed.1055889
IEEE	HİLAL C,VARIS S,MERT M,Onal M,Sarikaya Y "The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule." Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 26, ss.366 - 371, 2022. 10.19113/sdufenbed.1055889
ISNAD	HİLAL, Cihat vd. "The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule". Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 26/3 (2022), 366-371. https://doi.org/10.19113/sdufenbed.1055889