First principles prediction of an insensitive high energy density material

Abstract

A new high performance yet insensitive explosive is proposed, based on an extensive computational study of tris(tetrazolyl)amine in the solid state and in the gas phase. The calculations for the solid state employ the PBE density functional with empirical dispersion correction while the gas phase calculations use the higher level of B3LYP and MP2. Two stable crystalline structures of tris(tertrazolyl)amine were located belonging to P1 and P21 space groups. The crystal structures obtained reveal that solid tris(tertrazolyl)amine is organized in layers with a very small interlayer spacing, due to π stacking, as well as significant inter and intra-molecular hydrogen bonding. Application of these results to the calculation of the detonation velocity and pressure indicate high performance for both phases, especially the P21 phase. At the same time the small value found for the interlayer spacing and the significant hydrogen bonding suggest relatively high stability. These results point to a promising new explosive material with a balance between high performance and insensitivity.

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

“…Most effective molecular HEDM contain nitrogen-and oxygen-containing heterocycles and/or NOx moieties [10]. The decomposition of such molecules usually leads to the release of COx, NOx and cyanogen molecules which are toxic or environmentally damaging [2][3][4][5][6][7][8][9].…”

“…Also desired are low cost of inputs and of synthesis as well as low environmental impact of both inputs and the products of decomposition. New HEDMs are actively researched experimentally as well as computationally [2][3][4][5][6][7][8][9]. Most effective molecular HEDM contain nitrogen-and oxygen-containing heterocycles and/or NOx moieties [10].…”

Computational design and screening of promising energetic materials: Novel azobis(tetrazoles) with ten catenated nitrogen atoms chain

“…The impact sensitivity as the most commonly used method for assessing sensitivities of explosives is measured by the drop height h 50% , and the shorter the drop height, the greater the impact sensitivity. It has been found that impact sensitivity has several strong correlations with various molecular properties . Using 4 empirical models on the basis of the properties of electrostatic potential and the heat of detonation, as proposed by Rice and Hare, the h 50% were estimated and the results are summarized in Table .…”

Computational studies on two novel energetic nitrogen‐rich compounds based on tetrazolone

“…The impact sensitivity is the most common method of assessing sensitivities of an explosive and measured by the drop height h 50% , and the shorter the drop height, the greater the impact sensitivity . All previous works about impact sensitivity of explosives have revealed the existence of several series of relationships with the predicted molecular properties . Using the empirical models based on the properties of electrostatic potential and heat of detonation, as suggested by Rice and Hare, the h 50% were estimated and the results are listed in Table .…”

“…[48,49] All previous works about impact sensitivity of explosives have revealed the existence of several series of relationships with the predicted molecular properties. [33,44,[50][51][52][53] Using the empirical models based on the properties of electrostatic potential and heat of detonation, as suggested by Rice and Hare, [44] the h 50% were estimated and the results are listed in Table 4.…”