Theoretical Studies on Amino- and Methyl-Substituted Trinitrodiazoles
2011; Taylor & Francis; Volume: 29; Issue: 3 Linguagem: Inglês
10.1080/07370652.2010.514319
ISSN1545-8822
AutoresP. Ravi, G. M. Gore, Surya P. Tewari, A. K. Sikder,
Tópico(s)Fullerene Chemistry and Applications
ResumoAbstract Different amino- and methyl-trinitrodiazoles have been considered as potential candidates for high explosives by quantum chemical treatment. Geometric and electronic structures, band gap, thermodynamic properties, crystal density, and detonation properties have been studied using density functional theory (DFT) at the B3LYP/aug-cc-pVDZ level. Presumably the relative positions of methyl or amino group and nitro groups in the trinitrodiazole determines the stability, sensitivity, and crystal density and thus detonation performance. The chemical energy of explosion (1.35 to 1.47 kcal/g), density (1.93 g/cm3), detonation velocity (9.0 to 9.30 km/s), and detonation pressure (38 to 40.10 GPa) of aminotrinitrodiazoles are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Keywords: densitydetonation pressuredetonation velocityenergy of detonationimpact sensitivity Acknowledgments The first author acknowledges the sustaining financial support from DRDO through ACRHEM. DST is thanked for the HPCF facilities at the University of Hyderabad through the Centre for Modeling Simulation and Design (CMSD). Notes a The calculated values are from Turker et al. [40]. The experimental values in parentheses are taken from Agrawal and Hodgson [Citation1]. The trigger linkage and nitro group charge values of RDX and HMX are from Materials Studio 4.1 [Citation34].
Referência(s)