Structure, intermolecular interactions, and dynamic properties of NTO crystals with impurity defects: a computational study

Abstract

Density functional tight binding (DFTB) method and DFTB-based molecular dynamics (DFTB-MD) were employed to study the crystal structure, electronic properties, intermolecular interactions, and dynamical properties of the impurity-contained β-NTO (3-nitro-1,2,4-triazole-5-one)...

Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential

“…In the past two decades, ab initio molecular dynamics (AIMD) simulations were used to understand the reaction mechanism of complex systems. 12,13 For energetic materials, AIMD simulations have been performed to investigate the initial decomposition pathways of HMX, 14 CL-20, 15 and NTO 16 molecules. However, these studies were limited to a small system (i.e., o300 atoms) and a short reaction time (i.e., o50 ps).…”

Recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals

“…Very recently, we reported another study 65 on NTO crystal containing impurity defects studied through the DFTB-based molecular dynamic method. The analysis of the binding energy of the system shows that the impurity molecules prefer to aggregate to maintain the stability of energetic crystals.…”

Thermal decomposition mechanisms of energetic CL-20-based co-crystals: quantum molecular dynamics simulations

“…there is no decomposition at 0 ps and the co-crystal structures are the same. At 5 ps, the peaks at 1000 and 2000 K have little change, the intensity of the RDF peak at 3000 K becomes smaller, and the peak shape is smoothed from sharp peaks, indicating that co-crystal transitions from an ordered structure to a disorder state at a temperature of 3000 K [49]. At 2000 K, the RDF peak intensity becomes weaker at 15 ps, indicating that the decomposition begins at 15 ps at 2000 K. With the increase of the time, the shape of the RDF peaks at other temperatures except for 1000 K become smoother and smaller, indicating that the co-crystal does not decomposed at 1000 K. As the temperature rises, the molecules decomposition occurs earlier, and the generated molecules move irregularly, making the system disorderly.…”