Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study.

The polarization and decomposition of RDX crystal in external electric fields are simulated using molecular dynamics with ReaxFF force field. The results show that the molecular conformation of RDX is transformed from AAE to AAI in the electric field of 0.45 V/Å due to the polarization. In the process of the decomposition of RDX in the electric field, the energy of the system and the exothermic energy of the reaction increase with the increasing of the electric field intensity, and the overall characteristic time of the initial reaction is shorter than that without electric field, which indicates that the external electric field can greatly accelerate the decomposition reaction of RDX.