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A complete thermal decomposition mechanism study of an energetic‐energetic CL‐20/DNT cocrystal at different extreme temperatures by using ReaxFF reactive molecular dynamics simulations

Manzoor Sultan, Junying Wu, Junying Wu, Ihtisham Ul Haq, Muhammad Mudassar, Lijun Yang, JiaoJiao Wu, JiaoJiao Wu, Jianying Lu, Lang Chen

2022Journal of Molecular Structure18 citationsDOI

Topics & Concepts

ReaxFFCocrystalChemistryThermal decompositionMolecular dynamicsExplosive materialDetonationDecompositionTATBKineticsActivation energyThermodynamicsPhysical chemistryChemical decompositionBond cleavageComputational chemistryMoleculeOrganic chemistryHydrogen bondPhysicsCatalysisQuantum mechanicsInteratomic potentialEnergetic Materials and CombustionThermal and Kinetic AnalysisRocket and propulsion systems research
A complete thermal decomposition mechanism study of an energetic‐energetic CL‐20/DNT cocrystal at different extreme temperatures by using ReaxFF reactive molecular dynamics simulations | Litcius