Insight into the pyrolysis of 3,7-dinitro-1,3,5,7-tetraazabicyclo [3,3,1] nonan (DPT) based on ReaxFF MD simulations and TG-FTIR-MS techniques
Xiaoli Duan, Guoliang Jin, Luyao Zhang, Zishuai Xu, Ruxin Zhang, Jianlong Wang
Topics & Concepts
ReaxFFMolecular dynamicsChemistryFourier transform infrared spectroscopyDissociation (chemistry)Thermal decompositionPyrolysisThermogravimetric analysisComputational chemistryPhysical chemistryChemical engineeringOrganic chemistryInteratomic potentialEngineeringEnergetic Materials and CombustionCombustion and Detonation ProcessesThermal and Kinetic Analysis