Thermal decomposition mechanisms of benzotrifuroxan:2,4,6-trinitrotoluene cocrystal using quantum molecular dynamics simulations
Jincheng Ji, Weihua Zhu
Topics & Concepts
TrinitrotolueneCocrystalMolecular dynamicsThermal decompositionDecompositionComputational chemistryQuantumChemistryDynamics (music)Chemical physicsMaterials sciencePhysicsMoleculeExplosive materialOrganic chemistryQuantum mechanicsHydrogen bondAcousticsEnergetic Materials and CombustionThermal and Kinetic AnalysisCrystallography and molecular interactions