Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics

As a well-known insensitive explosive, TATB has been a hot issue in the field of energetic materials due to its sensitivity and reaction characteristics.In this work, using the ab initio molecular dynamics method, we simulate the decomposition process of TATB at different temperatures and under different pressures, and with or without a binder, and analyze the effect of these factors on TATB's decomposition mechanism and reaction rate.The results show that the reaction mechanism keeps unchanged at different temperatures, while the reaction rate is greatly influenced by temperature.Pressure has different influences at earlier and latter reaction stage.We found that, for a system containing fluoropolymer binders, the fluorine polymers participate in the TATB decomposition and change the components of the final products.