Theory of the sudden vector projection model for predicting the stability of the high-energy materials: The CL-20/guest compounds

The stabilities of the high-energy materials are crucial in a practical application, and due to the difficulty for obtaining stabilized high-energy materials, applications of many high explosive compounds are severely limited. Inclusion of some small guest molecules is one of the most effective ways to improve its stability. The effect of this “simple” procedure in experiment but is difficult for theory to predict in advance, although the guest molecules usually are very small. In this work, we extend the use of the sudden vector projection (SVP) model to predict the role of each vibrational mode to the stability of high-energy material, and identify the role of some guest agents in the stabilizing the molecule. As one of the most important high-energy molecules, the CL-20 compound is taken as the prototype for justifying the validity of the applied SVP theory. It reveals that the applied SVP theory could effectively predict the ability of different guest agents to stabilize the CL-20 molecule, as verified by the related experiments. The applied SVP model theory may also be applied to design more stable CL-20/guest compounds. • In this work, the sudden vector projection (SVP) theory was developed to predict the role of each vibrational mode to the stability of high-energy material, and identify the role of some guest agents in the stabilizing the molecule. As one of the most important high-energy molecules, the CL-20 compound is taken as the prototype for justifying the validity of the developed SVP theory.