Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations
Jun Jiang, Haoran Wang, Fengqi Zhao, Siyu Xu, Xue‐Hai Ju
Abstract
To obtain atomic-level insights into the decomposition of 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB) under different stimulations, this study applied reactive molecular dynamics simulations to illustrate the effects of thermal and shock stimuli on the TNTNB crystal.
Topics & Concepts
ReaxFFThermal decompositionChemistryMolecular dynamicsBreakageDecompositionThermal shockShock (circulatory)Crystal (programming language)Reaction rate constantThermodynamicsComputational chemistryChemical physicsMaterials scienceKineticsOrganic chemistryComposite materialPhysicsInternal medicineMedicineComputer scienceQuantum mechanicsInteratomic potentialProgramming languageEnergetic Materials and CombustionCombustion and Detonation ProcessesCrystallography and molecular interactions