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

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

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

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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