Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50
Jing Li, Shaohua Jin, Lan Guanchao, Shusen Chen, Qinghai Shu, Lijie Li, Kun Chen
Abstract
The influence of twinned crystals on the performance of TKX-50 is investigated using normal TKX-50 and twinned TKX-50 supercells. ReaxFF-lg reactive molecular dynamics simulations are performed to study thermal decomposition and oxidation.
Topics & Concepts
ReaxFFMolecular dynamicsThermal decompositionMaterials scienceDecompositionChemical physicsEnergetic materialThermalCrystallographyChemical engineeringChemistryComputational chemistryThermodynamicsInteratomic potentialOrganic chemistryEngineeringExplosive materialPhysicsEnergetic Materials and CombustionThermal and Kinetic AnalysisChemical Thermodynamics and Molecular Structure