Estimation of the Crystalline Density of Nitramine (N-NO2 based) High Energy Density Materials (HEDM)

Abstract

A simple linear correlation has been suggested to estimate the highest possible density (ρmax) in the crystalline state of nitramine (N‐NO2 based) high energy density materials (HEDM) from semiempirical PM3/VSTO‐3G computations.

Probing the effect of nitro groups in nitramine based energetic molecules: a DFT and charge density study

“…[5][6][7][8] Some of the recent reports on high energetic materials outline that nitramine materials play an important role in aeronautics, weapons industry and other high tech fields in science and technology as it contains one or more covalently bonded NZNO 2 groups at different valance states. [9][10][11] The most interesting characteristic feature of nitramines is the configuration of the bonds formed by the amine nitrogen atom in the molecule; some of the reported nitramine compounds are RDX, [12] CL-20, [13] HMX, [14] etc., and these are today's well-known explosives. Nitramines are the nitro group substituted ammonia compounds, which are the common substituent in high energy density materials [15][16][17]; in which, the compounds with nitro groups having high energy content can be used as propellants and explosives.…”

Crystal density predictions for nitramines based on quantum chemistry

“…In addition, it is evident that all the densities calculated by the semiempirical MO methods are systematically much larger than the experimental data. This agrees well with the previous study of Klapotke and Ang [22]. They estimated the maximum crystalline densities for a number of nitramines and some other energetic materials by utilizing the semiempirical PM3 method, and suggested a relationship between the maximum crystalline densities and predicted values for the energetic materials (ρ max = 0.86/ρ PM3 ).…”

“…The compounds under study in present work are mainly cited from the references [16,[22][23][24] and can be classified into three groups. Group I are acyclic nitramines, Group II monocyclic ones, and Group III polycyclic or cage structures.…”

Energetics of Propellants and Explosives

“…Extensive studies on the formation of energetic materials have been carried out to formulate high-energy propellants and explosives [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Crystalline energeticmaterials are composed of carbon structures.…”