Physical Responses to the Structural Evolution of CL-20-Based Energetic Solvates with H2O2 and H2O Under External Electric Field

The effects of an external electric field (EEF) on the crystal structure, nonbonded interaction, sensitivity, and mechanical properties of CL-20/H2O2 and CL-20/H2O energetic solvates have been investigated by classical molecular dynamics simulations. Compared with CL-20/H2O solvate, CL-20/H2O2 solvate possesses stronger O-H···O and C-H···O hydrogen-bond networks, which are more sensitive to the variation of electric field intensity. Such hydrogen-bond frameworks buffer the fluctuation of cell parameters and restrain molecular diffusion under an EEF. Increasing the electric field shortens the N-NO2 trigger bond and reduces its interaction energy, strengthening the intrinsic sensitivity of CL-20 solvates. The conformers of CL-20 molecules transform from the α-phase to the stable ε phase after 0.4 V·Å−1. When an external electric field acts on the CL-20/H2O2 and CL-20/H2O energetic solvates, conformational changes in CL-20 molecules and solvation interactions can effectively reduce stiffness and enhance lattice ductility, reducing hotspot formation and thereby improving thermal safety.