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

Year 2021, Volume: 9 Issue: 4, 1227 - 1241, 31.07.2021

Cihat Hilal , Müşerref Önal , Mehmet Erman Mert

https://doi.org/10.29130/dubited.896332
Cited By: 1

Abstract

Pentaerythritol 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.

Keywords

PETN Density functional Theory Organic Solvents

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Pentaeritritol Tetranitratın Patlama Parametreleri ve Farklı Çözücülerdeki Bazı Yapı Tanımlayıcıları - Hesaplamalı Çalışma

Year 2021, Volume: 9 Issue: 4, 1227 - 1241, 31.07.2021

Cihat Hilal , Müşerref Önal , Mehmet Erman Mert

https://doi.org/10.29130/dubited.896332
Cited By: 1

Abstract

Pentaeritritol tetranitrat (PETN, C5H8N4O12) nispeten kararlı bir patlayıcı nitrrat esteridir. Çeşitli askeri ve kamuya ait endüstriyel üretimlerde yaygın olarak kullanılmaktadır. Bu çalışmada, PETN'nin farklı organik çözücülerdeki çözünürlük eğilimi teorik olarak araştırılmıştır. PETN'nin yoğunluk, patlama basıncı, sıcaklık, hız ve patlama reaksiyonunun ürünleri gibi çeşitli fizikokimyasal parametreleri, 6-31G ** içeren B3LYP fonksiyonel ve temel polarizasyon fonksiyonları seti (d, p) kullanılarak araştırılmıştır. Elde edilen sonuçlar literatür değerleri ile karşılaştırılmıştır. Ayrıca, PETN'nin aseton, dietil eter, etanol, tetrahidrofuran, toluen ve metilen klorit içindeki stabilitesi ve reaktivitesi benzer şekilde incelenmiştir. Sonuçlar PETN’in patlayıcı özelliklerini arttırmak için, toluenin iyi bir çözücü olduğunu ortaya çıkardı.

Keywords

PETN Yoğunluk Fonksiyonu Teorisi Organik Çözücüler

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Details

Primary Language English
Subjects Engineering
Journal Section Articles
Authors

Cihat Hilal 0000-0002-6966-6711

Müşerref Önal 0000-0002-1540-8389

Mehmet Erman Mert 0000-0002-0114-8707

Publication Date July 31, 2021
Published in Issue Year 2021 Volume: 9 Issue: 4

Cite

APA Hilal, C., Önal, M., & Mert, M. E. (2021). Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. Duzce University Journal of Science and Technology, 9(4), 1227-1241. https://doi.org/10.29130/dubited.896332
AMA Hilal C, Önal M, Mert ME. Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. DUBİTED. July 2021;9(4):1227-1241. doi:10.29130/dubited.896332
Chicago Hilal, Cihat, Müşerref Önal, and Mehmet Erman Mert. “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”. Duzce University Journal of Science and Technology 9, no. 4 (July 2021): 1227-41. https://doi.org/10.29130/dubited.896332.
EndNote Hilal C, Önal M, Mert ME (July 1, 2021) Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. Duzce University Journal of Science and Technology 9 4 1227–1241.
IEEE C. Hilal, M. Önal, and M. E. Mert, “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”, DUBİTED, vol. 9, no. 4, pp. 1227–1241, 2021, doi: 10.29130/dubited.896332.
ISNAD Hilal, Cihat et al. “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”. Duzce University Journal of Science and Technology 9/4 (July 2021), 1227-1241. https://doi.org/10.29130/dubited.896332.
JAMA Hilal C, Önal M, Mert ME. Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. DUBİTED. 2021;9:1227–1241.
MLA Hilal, Cihat et al. “Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study”. Duzce University Journal of Science and Technology, vol. 9, no. 4, 2021, pp. 1227-41, doi:10.29130/dubited.896332.
Vancouver Hilal C, Önal M, Mert ME. Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study. DUBİTED. 2021;9(4):1227-41.

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