Experimental and Theoretical Study on the Stability of CL-20-Based Host–Guest Energetic Materials

Abstract

CL-20-based host−guest complexes are promising energetic materials, which are prepared by embedding small molecules into the crystal lattice cavity of anhydrous CL-20. The structure, interaction, stability, and detonation performance of a series of host−guest complexes were investigated by the combination method of density functional theory and experiment. Both the crystal structure of α-CL-20/H 2 O and α-CL-20/N 2 O revealed by powder X-ray diffraction and the thermal stability order of α-CL-20/N 2 O, α-CL-20/CO 2 , α-CL-20/H 2 O, and α-CL-20/H 2 O 2 measured using a differential scanning calorimeter show excellent accordance between experimental results and simulative predication. Thus, the reliability of the calculation method can be judged by the result of this comparison. The stability of different host−guest structures was compared under vacuum, and the influence of intermolecular interactions on the structural stability was discussed. In view of the various factors affecting the performance of high-energy explosives, such as detonation performance, thermal stability, and density, we conclude that α-CL-20/O 3 could be regarded as a potential target high-energetic compound. On the basis of the above results, this calculation method can provide a theoretical basis for the preparation of CL-20-based host−guest energetic compounds.

Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL‐20) Lattice: Part I, Infrared Spectra

“…These void spaces can also be exploited to synthesize CL-20 solvates with superior detonation properties, where the crystal water is replaced by hydrogen peroxide or nitrous oxide [18,23]. Recently, computational studies on the effects of small guest molecules embedded in the crystal lattice of anhydrous α CL-20 have been conducted, and structural, electronic, and detonation properties of the guest-host crystals were discussed [24][25].…”

Molecular Inclusion of Small Aging Products into the Hexanitrohexaazaisowurtzitane (CL‐20) Lattice: Part II, Polymorph Dependence

“…Similarly, the computationally-obtained UV spectrum of a CL-20 photolysis product was matched with the experimental spectrum [25]. Recently, computational studies have been conducted on the effects of small guest molecules embedded in the crystal lattice of anhydrous α CL-20 [26][27], discussing structural, electronic, and detonation properties of the guest-host crystals.…”

“…We used the generalized gradient approximation with the Perdew-Burke-Ernzerhof (PBE) functional [38] and projector-augmented wave potentials [39]. The PBE functional has recently been applied to describe the effects of small guest molecules embedded in the crystal lattice of anhydrous α CL-20 [26][27]. We carried out non-spin polarized calculations, except for NO 2 and CL-20 containing NO 2 , in which cases the spin polarized variant was utilized.…”

Mechanism of the Improvement of the Energy of Host–Guest Explosives by Incorporation of Small Guest Molecules: HNO3 and H2 O2 Promoted C–N Bond Cleavage of the Ring of ICM-102

“…There are signi cant differences in the energy densities, detonation performance, and other aspects of host-guest systems obtained by adding different guest molecules 5 . For instance, Xu et al 6 compared the calculated detonation velocity/pressure values of HNIW/N2O and HNIW/CO2, and the results all showed that the detonation velocity/pressure of HNIW/N2O was superior to that of HNIW/CO2.…”