Host–guest energetic materials: a promising strategy of incorporating small insensitive molecule into the lattice cavities of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane to enhance the safety on the premise of maintaining the excellent energy density

Abstract

Crystal density is one of the crucial properties that should be pursued in developing the novel high energy density materials (HEDMs) since it can obviously affect the detonation performance of...

Comparative Study of Experiments and Calculations on the Guest Molecules’ Escaping Mechanism of CL-20-Based Host–Guest Energetic Materials

“…Through the previous research, there are two main reasons to ensure the stability of the host–guests. ,, One is the stability of the CL-20 host framework, which is the main reason for the stability of the guest molecule in the CL-20 crystal cell; the second is the host molecule and the guest molecule interaction, mainly hydrogen bonding. The CL-20 host framework was analyzed by calculating the MSD of the host CL-20 molecule in CL-20/H 2 O, CL-20/H 2 O 2 , CL-20/N 2 O, and CL-20/CO 2 at different temperatures stability, as shown in Figure .…”

“…These methods can reduce the sensitivity of CL-20 to a certain extent. − To reduce the sensitivity and improve the thermal stability of CL-20, the idea of host–guest chemistry has been introduced into the design of energetic crystals. Anhydrous α-CL-20 was used as an ideal framework to encapsulate small guest molecules for constructing host–guest energetic materials. , In recent years, small guest molecules such as H 2 O 2 , N 2 O, CO 2 , NH 2 OH, and HCOOH have been used to replace H 2 O in the lattice cavity of α-CL-20. − The current study found that guest molecules embedded in energetic crystals not only reduce the sensitivity of CL-20 but also improve the stability of the crystal structure . However, how the guest molecule exists stably in the crystal cell and why it improves the phase transition of CL-20 are still unclear.…”