Intermolecular Interactions, Thermodynamic Properties, Detonation Performance, and Sensitivity of TNT/CL-20 Cocrystal Explosive

摘要: Intermolecular interactions and properties of TNT (2,4,6-trinitrotoluene)/CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) cocrystal were studied by density functional theory (DFT) methods. Binding energy, natural bond orbital (NBO), atom in molecules (AIM) analysis performed to investigate the intermolecular cocrystal. Results show that unconventional CH···O type hydrogen plays a key role forming The variation tendency entropy enthalpy shows formation is an exothermic process low temperature will be benefit for assembling complexes. calculated detonation velocity agrees well with experimental value which higher than physical mixture CL-20. In addition, dissociation energies (BDEs) weakest trigger TNT/CL-20 complex results thermally stable. Finally, first-principles calculations nitro group Mulliken charge indicates less sensitive pure