Detonation performance and shock sensitivity of energetic material NTO with embedded small molecules: a deep neural network potential accelerated molecular dynamics study
Caimu Wang, Jidong Zhang, Wei Guo, Ruibin Liu, Yugui Yao
Abstract
> NTO, and the trend can be explained in terms of bulk modulus, electronic band gap and oxygen balance. The enhanced shock sensitivity by embedded small molecules arises not only from the reduction in initial reaction barriers, but also from the faster evolution rate of final products and the release of more heat. Our research might present a cutting-edge framework for precisely, quickly, and safely evaluating and modulating the detonation performance and shock sensitivity of explosives.
Topics & Concepts
DetonationExplosive materialSensitivity (control systems)Shock (circulatory)Molecular dynamicsDetonation velocityMaterials scienceMechanicsPhysicsChemistryComputational chemistryEngineeringElectronic engineeringMedicineOrganic chemistryInternal medicineEnergetic Materials and CombustionHigh-pressure geophysics and materialsCombustion and Detonation Processes