Computational insights into the formation driving force of CL-20 based solvates and their desolvation process

Abstract

The crystal and molecular structures, intermolecular interactions, detonation performance, and desolvation process of pure γ-CL-20 and its solvates, namely CL-20/DMF (N,N-dimethylformamide), CL-20/DO (1,4-dioxane) and, CL-20/NMP (N-methyl-2-pyrrolidone), were comparatively studied by density functional theory (DFT) and molecular dynamic (MD) simulations. By comparison, the effects of different solvents on the molecular and crystal structures of CL-20 were evaluated. Then, the intermolecular interactions between CL-20 and different solvent molecules were studied to clarify the driving force for their formation. The detonation performances of these crystals were also predicted to select potential candidates for low sensitivity explosives. In addition, the effects of the external electric field on the polarization and electric field assisted desolvation process of the CL-20/DMF solvate were simulated using MD. Our results would provide fundamental insights into the formation and stability of energetic solvates and shed light on the electric field assisted desolvation process of energetic solvates.