Reactive molecular dynamics study of thermal decomposition of nanocarbon energetic composite materials

Study of the thermal decomposition mechanism of FOX-7 by molecular dynamics simulation and online photoionization mass spectrometry

“…29,30 The ReaxFF method was also applied to investigate the decomposition processes of energetic composite nanomaterials. 31,32 The ReaxFF molecular dynamics simulations show signicant advantages in studying the decomposition mechanisms of energetic compounds since using these simulations, the thermal decomposition processes of energetic compounds can be comprehensively investigated.…”

Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

“…There have been some studies [92][93][94] on its pyrolysis or combustion mechanism using ReaxFF MD. Xu et al 93 studied the pyrolysis of liquid nitromethane in different 2D nanocarbon materials, and the results showed that hybrid carbon atoms and hydroxyl groups participated in the decomposition of nitromethane and promoted the reaction. This work provides insights into the selection of 2D nanocarbon material catalysts for specific fuel pyrolysis or combustion systems.…”

Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4′-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations

“…The application of molecular dynamics methods to study the decomposition of energetic compounds has obtained a good result. Since ReaxFF was proposed, − many scholars have used it to study the decomposition of energetic compounds. − Compared with density functional theory (DFT), − ReaxFF can scale up to millions of atoms and enable reactive molecular dynamics (RMD) simulations over 10 ns time-scales, which effectively combines quantum chemistry theory with classic force field simulation. , For instances, according to ReaxFF force field, it was found that HMX has three competing pathways in the initial stage of thermal decomposition: N-NO 2 bond cleavage, HONO detachment and concerted ring fission. And it was also found that CL-20 has two N–NO 2 bonds in it, which can generate NO 2 free radicals in the initial decomposition stage…”