Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences
Chunxing Ren, Han Liu, Xiaoxia Li, Li Guo
Abstract
bond scission and CL-20 skeleton decay. The retarded CL-20 decomposition in its cocrystals consequently results in more moderate self-heating and less violent exothermic reactions that agrees with the experimental observations of improved stability and damaged detonation performance of CL-20 cocrystals, particularly for CL-20/TNT. The results obtained in this work suggest that ReaxFF MD simulations can provide useful insight for the modulated chemical properties of varied CL-20 cocrystals.
Topics & Concepts
ReaxFFMolecular dynamicsDecompositionChemistryKineticsAdiabatic processComputational chemistryChemical physicsThermodynamicsPhysical chemistryOrganic chemistryPhysicsQuantum mechanicsInteratomic potentialEnergetic Materials and CombustionThermal and Kinetic AnalysisChemical Thermodynamics and Molecular Structure