Molecular dynamics simulation on thermal decomposition mechanism of CL-20with different polymorphs

Abstract

The initial thermal decomposition pathways of the supercell structures of e, β and γ modifications at different temperatures were studied by molecular dynamics simulations, using the ReaxFF force field, the NPT and NVT ensembles and the Berendsen methods.The results show that the initial pathway of different CL-20polymorphs is only the N-NO2dissociation to forming·NO2radical fragments, and the main thermal decomposition products are N2, H2O, CO, CO2, NO2, NO3, HNO2, HNO3, N2O5, N2O2and NO.The reaction rate constants of main products with the same modification increase with the increasing of temperature.