Structure and detonation performance of a novel HMX/LLM‐105 cocrystal explosive

Abstract

Intermolecular interactions and properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) / 2,6-diamino-3,5dinitropyrazine-1-oxide (LLM-105) cocrystal were studied by using the dispersion-corrected density functionals (ωB97XD, B97D) and meta-hybrid functional (M062x) methods. Binding energies, heats of formation, thermodynamic properties, atoms in molecules, and natural bond orbital analysis were performed to investigate HMX/LLM-105 complexes. Results show that the main intermolecular interactions between HMX and LLM-105 are CH…O, NH…O, N…O, and O…O interactions. In addition, Monte Carlo simulation was employed to predict the crystal structure of HMX/LLM-105 cocrystal. The HMX/LLM-105 cocrystal is most likely to crystallize in C2/c space group, and its corresponding cell parameters are Z = 8, a = 41.63 Å, b = 6.77 Å, c = 45.63 Å, ß = 164.55°, and ρ = 1.99 g/cm 3 . Detonation velocity and pressure of HMX/LLM-105 cocrystal are 8.95 km/s, 37.69GPa, a little lower than those of HMX (9.10 km/s, 37.76GPa). However, according to the net charges of nitro group, HMX/LLM-105 cocrystal exhibits less sensitive than HMX. Finally, bond dissociation energy calculation shows that HMX/LLM-105 complexes are thermally stable. Considering thermal stability, sensitivity, and detonation performance, HMX/LLM-105 cocrystal meets the requirements of insensitive high energy density materials.

Co-crystal explosives-explosives improved characteristics

“…Rezultati ukazuju na prirodu intermolekularnih interakcija u HMX/NQ kokristalu odnosno upućuju na zaključak da se interakcije dešavaju putem slabih vodikovih veza i jakih Van der Valsovih sila [77,78]. Intermolekularne interakcije, energija i gustina molekularnih veza za kokristal HMX/ANPZO (, 6-diamino-3, 5-dinitropyrazine-1-oxide) su određene MD metodom.…”

An Unexpected Method to Synthesize Fluorinated Derivative of ANPZ

“…By oxidation, its more famous derivative 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) was first described by Pagoria in 1998 [16,17]. Many studies have been performed on the synthesis [18,19], molecular structure [20,21] and applications of this derivative [22,23]. However, unlike the famous FOX-7 (1,1-diamino-2,2-dinitroethylene) and its derivatives [24,25,26], the derivatives of ANPZ are rarely reported besides the LLM-105 [27,28,29], even though both of them have symmetrically two amino groups and two nitro groups in their backbone structure.…”

Fabrication of Ultra‐Fine TATB/HMX Cocrystal Using a Compound Solvent

“…Nano-CL-20/HMX cocrystal explosive was prepared by the spray drying method by An et al [10]. Lin et al [11][12][13][14][15] designed and synthesized the cocrystal of HMX/N-methyl-2-pyrrolidone, HMX/1,3-di-methyl-2-imidazoli-dinone, HMX/pyridine-N-oxide by the solution evaporation method and revealed the assembly rules of HMX-cocrystal based on the crystal structure analysis and DFT calculation. HMX/NTO and HMX/LLM-105 cocrystals were synthesized and studied as well.…”