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 on the crystal structure, nonbonded interaction mechanism, sensitivity, and mechanical properties of CL-20/H2O2 and CL-20/H2O energetic solvates have been investigated by classical molecular dynamics calculations. The results show that the stronger effects of the electric field on the H⋅⋅⋅O intermolecular interactions between the CL-20 and H2O2 molecules in the CL-20/H2O2 solvates than those of CL-20 and H2O molecules in the α-CL-20, and are more sensitive to the increase in electric field intensity. As the electric field intensity increases, the length of the trigger bond N-NO2 is shortened, and the bond energy is enhanced, thus the sensitivity of the CL-20-based solvates is effectively reduced. The conformers of CL-20 molecules transform from the α-phase to the thermodynamically stable ε phase at 0.6 V·Å−1. The mechanical properties of the CL-20-based solvate have been significantly enhanced by adjusting the elastic coefficient. When the external electric field acts on the CL-20/H2O2 and CL-20/H2O energetic solvates, the conformational changes of CL-20 molecules and the solvation interactions can effectively buffer and disperse the external stress, reducing the formation of hotspots and thereby improving its thermal stability.