Thermal decomposition mechanism study of 3-nitro-1,2,4-triazol-5-one (NTO): Combined TG-FTIR-MS techniques and ReaxFF reactive molecular dynamics simulations
Lan Guanchao, Jing Li, Guangyuan Zhang, Jian Ruan, Zhiyan Lu, Shaohua Jin, Duanlin Cao, Jianlong Wang
Topics & Concepts
ReaxFFThermal decompositionChemistryMolecular dynamicsDecompositionFourier transform infrared spectroscopyNitroEnergetic materialComputational chemistryPhysical chemistryChemical engineeringOrganic chemistryExplosive materialAlkylEngineeringInteratomic potentialEnergetic Materials and CombustionThermal and Kinetic AnalysisCombustion and Detonation Processes