Development of high-energy-density materials

How aromatic system size affects the sensitivities of highly energetic molecules?

“…It is also known that the introduction of conjugation in molecules of high energetic compounds affects their thermal stability. 16,17 An obvious example is a molecule of hexanitrostilbene (HNS) which showed to be a very efficient but heatresistant explosive (Fig. 1).…”

“…This HEM compound falls in the group of highly energetic insensitive explosives. 17 Another example is a group of heterocyclic polyaromatic compounds like tricyclic polyazine N-oxides and furazano-1,2,3,4-tetrazine-1,3-dioxide (FTDO). 20 Unlike the previously mentioned HNTAA explosive, studies showed that these polycyclic HEM compounds are oen very sensitive towards detonation.…”

Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle‐based explosives

“…However, many researchers have found that the detonation performance (detonation velocity, detonation pressure, heat of detonation) of HEDMs is inversely proportional to the stability of the compound. Therefore, improving the stability of HEDMs and reducing its sensitivity is the main focus of current research in the field of materials science [5, 6]. Recently，studies have found that when the crystal structure of the compound is coplanar, it is beneficial to achieve a fine balance between the high‐energy properties and stability of HEDMs [7, 8].…”

Probing the Effects of Deuteration on the Structure and Thermal Behavior of TNT‐d5

“…Over the last few decades, a great deal of effort has been devoted to developing new energetic materials with higher energy density, better thermal stability, and improved impact insensitivity [1–3]. These energetic compounds include Hexanitrohexaazaisowurtzitane (HNIW, CL‐20) [4], 1,1‐Diamino‐2,2‐Dinitroethylene (FOX‐7) [5], Octanitrocubane (ONC) [6], 5‐Nitro‐2,4‐Dihydro‐3H‐1,2,4‐Triazole‐3‐One (NTO) [7], 1,3,3‐Trinitroazetidine (TNAZ) [8] and so on.…”