Molecular dynamics simulation of hot spot formation and chemical reactions

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

“…63 The nitroso compounds are metastable with respect to the furazan structures. Therefore, by analogy with reversible pressure-induced proton transfers 64 invoked to explain the low sensitivity of some energetic materials, 65 the transient conversion of furazans into nitroso compounds might contribute to low impact sensitivity through temporary storage of chemical energy.…”

Reaction mechanism and electronic properties of host–guest energetic material CL-20/HA under high pressure by quantum-based molecular dynamics simulations

“…MD simulations can provide valuable microscopic insights for the estimation of the complex property of energetic materials. 25 The method of analyzing the reaction process and mechanism by the changes in the types and numbers of reactants and products in MD simulations is simple and effective. The internal space of the host-guest system has been depleted due to the incorporation of guest molecules originally.…”

Density functional theory investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants

“…Regarding the degradation processes, there are results related to the NC decomposition and determination of enthalpies and free energies for stabilization reactions with DPA [8,17] and with curcumin [21], but no work was found presenting curcumin transition states and activation energies for degradation. Our group has employed quantum chemistry simulations based on the density functional theory (DFT) to investigate the impact sensitivity of energetic materials [22][23][24][25][26][27][28][29][30] and excited states [31][32][33][34][35]. In this work, we employ density functional theory (DFT) to investigate the mechanisms related to the stabilizing role of curcumin in NC.…”