Extra contribution to the crystal stability of insensitive explosive TATB: The cooperativity of intermolecular interactions

An in-depth analysis on the cooperativity of intermolecular interactions including hydrogen bonding andπ-π stacking in 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) crystal was studied. Two quantities, cooperativity rate and energy, were defined to evaluate the nature and strength of cooperativity in a series of clusters diverging from 1D to 3D prototypes. The origin and mechanism of the cooperative effect were settled to demonstrate that the nature of cooperativity is determined by whether the non-covalent interactions compete or promote with each other, which is manifested by the changing trend of electron transfer. There exists obvious cooperative effect in intra-layer and inter-layer structures as they own the equivalent non-covalent interactions, while anti-cooperative effect is also observed if two interactions correlate with each other. On the whole, in the process of crystal formation, the apparent cooperativity is the check and balance of the two effects, which is capable to support a global interaction among all of molecules and contribute to the stabilization of system. Based on the results, one may get a new insight to understand the relationship between non-covalent interactions and low impact sensitivity.

Interaction and Compatibility Between DAAzF and Some Energetic Materials

The interaction and compatibility between diaminoazofuraz(DAAzF)and some energetic materials are studied by using pressure differential scanning calorimetry(DSC)method.The energetic materials include cyclotetramethylenetetranitramine(HMX),cyclotrimethylenetrinitramine(RDX),nitrocellulose(NC),nitroglycerine(NG),125/100-NC/NG mixture(NC+NG),N-nitrodihydroxyethylaminedinitrate(DINA),aluminum powder(Al),and 3,4-dinitrofurzanfuroxan(DNTF).The results show that there are obvious interactions between DAAzF and DNTF,DINA,HMX or RDX,while weak interactions between DAAzF and NC,NG,NC+NG or Al.According to the evaluated standard of compatibility,the binary systems of DAAzF with NC,NG,NC+NG and Al are compatible,the binary system of it with RDX is slightly sensitive,the binary systems of it with HMX and DINA are sensitive,and the binary system of it with DNTF is hazardous.

Synthesis and properties of potassium 5,5'-azobis(1-nitraminotetrazolate)：A green primary explosive with superior initiation power

Potassium 5,5＇-azobis（1-nitraminotetrazolate）,（K2ABNAT）, a new green primary explosive, was synthesized via a safe and convenient synthetic procedure based on methylcarbazate and cyanogen azide. The compound was characterized by single-crystal X-ray diffraction, IR spectroscopy, Raman spectroscopy, multinuclear NMR spectroscopy, elemental analysis, and differential scanning calorimetry（DSC）. With the calculated（CBS-4M） heat of formation（617.0 kJ/mol） and the room temperature X-ray density（2.11 g/cm^3）, impressive values for the detonation parameters such as detonation velocity（8367 m/s） and pressure（31.5 GPa） were computed using the EXPLO5 program. The superior calculated energetic performance show it could serve as a green replacement for the widely used primary explosive,lead（II） azide, which contains toxic ingredient.