Modifying polynitro benzene and pyrazine skeletons with flexible nitratoethyl substituents towards new energetic melt-castable materials

Impact of Positional Isomerism on Melting Point and Stability in New Energetic Melt-Castable Materials

“…It is well-known that the melting of organic compounds is closely associated with the disruption of intermolecular interactions resulting from the application of heat. In our previous studies, for organic crystals, the binding energy in cluster (BEC) is closely related to intermolecular interactions, which is essential for understanding melting behavior. , Thus, the calculation of BEC and energy decomposition analysis for dimers were carried out using symmetry-adapted perturbation theory (SAPT) in the PSI4 program using the theory level sSAPT0/jun-cc-pVDZ (Figure C; for calculation details, see the Supporting Information). The calculations showed that 4-MMDNP had the lower average value of BEC (−21.837 kJ mol –1 ), which was consistent with the lower measured melting point (74.6 °C), while 5-MMDNP had the higher average value of BEC (−27.343 kJ mol –1 ) and the higher measured melting point (121.8 °C), see Tables S3 and S4 for detailed data.…”

Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions

“…Building upon this approach, in our previous works, [17][18][19][20] we introduced a method known as binding energy in clusters (BEC). This approach involves using home-made scripts to decompose periodic crystals into molecular dimers and utilizes the SAPT method for calculating the interactions between these dimers (Fig.…”

Highly Reactive Thermite Energetic Materials: Preparation, Characterization, and Applications: A Review

“…Energetic materials (EMs), regarded as a kind of promising functional material, can generate enormous amounts of thermal energy at a high rate of heat release within a surprisingly short time (<1 s) after a small energy stimulation, and are widely used in the fields of sensors, trigger, mining, propellants, demolition, ordnance or weapons, civilian and military [ 1 , 2 , 3 , 4 ]. With the rapid development of nanotechnology, designing nano-energetic materials (nEMs) with nanostructured-fuel and oxidizer has attracted increasing attention, especially in the last two decades [ 5 , 6 ]. Compared with traditional micro-EMs, nEMs have a faster burning rate and a more intense loading process due to a larger contact area and shorter mass transfer distance among reactants during the exothermic reaction process [ 7 , 8 ], and their superior structure and performance advantages allow them to exhibit wider application potentials in micro-electro-mechanical systems (MEMS), lab-on-a-chip devices, miniaturized or sophisticated weapons and equipment [ 9 , 10 , 11 , 12 , 13 , 14 ].…”