Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential
Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu, Dongping Chen
Abstract
O formation, while the HONO elimination is relatively weak. The NNP gives an atomic insight into the complex reaction dynamics of RDX and can be extended to investigate the reaction mechanism of novel energetic materials.
Topics & Concepts
Thermal decompositionMechanism (biology)Artificial neural networkDecompositionThermalMaterials scienceChemical physicsChemistryChemical engineeringNanotechnologyComputer scienceThermodynamicsPhysicsArtificial intelligenceOrganic chemistryEngineeringQuantum mechanicsThermal and Kinetic AnalysisEnergetic Materials and CombustionMachine Learning in Materials Science