The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy

Abstract

This work employed variable-temperature THz spectroscopy to analyze the structural evolution of host–guest energetic CL-20/H2O2 and CL-20/H2O solvates, as well as the mechanism of intermolecular interactions using DFT calculation and MD simulation.