A novel 1:1 cocrystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (HNIW) and benzotrifuroxan (BTF) has been prepared. The structure this was characterized by single crystal X-ray diffraction (SXRD). Properties the including thermal decomposition detonation performance were studied. Further, is predicted to display superior power compared BTF.

Energy and safety are the two most important concerns of energetic materials (EMs), while they usually contradict each other: high energy typically goes together with low safety. Low sensitivity highly (LSHEMs) balance well thus desired for extensive applications. Nevertheless, on whole, energy–safety contradiction, component limits, insufficient knowledge about relationships among components, structures, properties performances EMs have made development LSHEMs, or even entire group EMs,...

Abstract In order to improve the safety of high explosive 2,4,6,8,10,12‐hexanitrohexaazaisowurtzitane (HNIW), we cocrystallized HNIW with insensitive DNB (1,3‐dinitrobenzene) in a molar ratio 1 : form novel cocrystal explosive. Structure determination showed that it belongs orthorhombic system space group Pbca . Therein, layers alternate bilayers HNIW. Analysis interactions indicated is mainly formed by hydrogen bonds and nitro‐aromatic interactions. Moreover, thermal behavior, sensitivity,...

Alleviating the energy & safety contradiction of energetic materials through crystal engineering.

Abstract A novel cocrystal explosive composed of 2,4,6,8,10,12‐hexanitrohexaazaiso‐wurtzitane (HNIW) and 2,4,6‐trinitrotoluene (TNT) in a 1 : molar ratio was effectively prepared by solvent/nonsolvent cocrystallization adopting dextrin as modified additive. The structure, thermal behavior, sensitivity, detonation properties HNIW/TNT were studied. morphology structure the characterized scanning electron microscopy (SEM) single crystal X‐ray diffraction (SXRD). SEM images showed that has prism...

2,4,6,8-Hexanitro-2,4,6,8,10,12-hexaazatetracyclododecane (CL-20) is the most powerful explosive applied, and CL-20-based energetic–energetic co-crystals are promising new alternative explosives with tunable power safety, resulting in much interest them. This work discusses structural, electronic energetic features of three CL-20 polymorphs, β, γ ε forms, co-crystals, CL-20/TNT, CL-20/HMX CL-20/BTF. As a result, we find that, relative to pure co-crystallization HMX, TNT BTF cause little...

A new 1:1 cocrystal explosive composed of 2,4,6,8,10,12-hexanitrohexaazaiso-wurtzitane (CL-20) and 1,4-dinitroimidazole (1,4-DNI) was synthesized through cocrystallization by slow solvent evaporation. The has a crystal density 1.922 g/cm3 at 296 K belongs to the orthorhombic system with P212121 space group. properties including thermal stability, impact sensitivity, detonation performances were studied. DSC test shows that melting point 115 °C decomposition temperature 253 °C, suggesting an...

Abstract Cocrystal engineering have been widely applied in pharmaceutical, chemistry and material fields. However, how to effectively choose coformer has a challenging task on experiments. Here we develop graph neural network (GNN) based deep learning framework quickly predict formation of the cocrystal. In order capture main driving force crystallization from 6819 positive 1052 negative samples reported by experiments, feasible GNN is explored integrate important prior knowledge into...

In this work, through a rapid nucleation solvent/non-solvent process, novel CL-20/TATB cocrystal explosive has been successfully prepared with detonation performance superior to HMX and an impact sensitivity almost the same as HMX.

Energetic cocrystals are attracting increasing attention in the field of energetic materials. To low-sensitive and high materials, we provide evaluations power safety 41 observed binary cocrystals, by studying their densities (d), oxygen balances (OB), explosive properties crystal morphologies with aid theoretical calculations. The results show that: is diluted but may be improved after cocrystallization contrast to more pure component; mediates OB composing components, as well d some...

A new occupancy model for predicting the crystal morphologies influenced by solvent and temperature is proposed. In model, attachment energy corrected a relative occupancy, which of solute molecule to total ones molecule. The defined proportional averaged interaction between or surface. validity confirmed its successful applications predict class well-known nitroamino explosives hexahydro-1,3,5-trinitro-1,3,5- triazine, octahydro-1,3,5,7-tertranitro-1,3,5,7-tetrazocine...

Intermolecular friction (IF) is an important but unclear concept in the material world. We propose intermolecular symbols (IFSs) to straightforwardly and roughly evaluate IF crystal bulks introduce a method for plotting them terms of close contacts among assigned molecule its neighbors lattice. Also, we confirm that IFS simple efficient tool understand experimental observations related IF, by applying successfully it assess impact sensitivity explosives.

Polymorphism is universal in energetic crystals and brings much complexity revealing the underlying mechanism for materials against external stimuli. This work comprehensively studies molecular conformers (MCs), stacking, related MC energy (MCE) lattice (LE) of polymorphs six common (EMs), including 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 1,3,5-trinitro-1,3,5-triazinane (RDX), 2,2-dinitroethylene-1,1-diamine (FOX-7),...

"Cocrystal" is currently an increasingly popular term in the crystal community, as it has already been verified that cocrystallization to form new crystals can serve a promising strategy and efficient technology modulate improve properties performances of materials fields pharmaceuticals others. Nevertheless, definition intetsion cocrystal still remain debatable. In this Perspective, we redefine with broadened intention "a single-phase crystalline solid composed two or multiple components...

The CL-20-based cocrystals (CCCs) are now the most active in field of energetic cocrystals, due to an advantage high energy density while a disadvantage low stability CL-20, which may be tuned with desired structures and properties by cocrystallization. This work presents comprehensive insight into packing 27 CCCs observed since 2017. First, it shows multiplicity coformer molecules various shapes sizes. Regarding conformers, β-, γ-, η-, ε-, ζ-forms appear CCCs, total above that CL-20...

Two novel isomeric cocrystals based on CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) and MDNI (1-methyl-dinitroimidazole) isomers including a 1:1 CL-20/2,4-MDNI (1) CL-20/4,5-MDNI (2) were obtained. These have high densities, predicted detonation properties, low impact sensitivities with excellent thermal stabilities, for example, 2 (ρ: 1.882 g cm–3; D: 8915 m s–1, P: 35.88 GPa; IS: 11 J) exhibits comprehensive performances. Notably, adopting the isomer as coformer constructing...

Polymorphism is universal in energetic materials, and polymorphic transformation (PT) causes variations the structure, properties, performance. This article reviews polymorphs of six traditional compounds (ECs), including 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), 1,3,5-trinitro-1,3,5-triazinane (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 2,2-dinitroethylene-1,1-diamine (FOX-7), PT-induced...

Crystal engineering is a highly efficient way to create new materials with the desired properties. Energetic cocrystallization has been thriving for ∼10 years since appearance of series TNT-based energetic cocrystals (ECCs). ECCs serve as one important aspect crystal (EMs). This article presents brief overview regarding component, intermolecular interaction, packing structure, main properties, and preparation, well theoretical treatment some issues raised future development. In most cases,...

The development of energetic cocrystals currently faces a significant challenge in effectively screening cocrystals. In this study, simple and effective method was utilized to evaluate the possibility cocrystal formation between CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) azole isomers. This combined molecular similarity with hydrogen bonding pairing energy. As result, two novel cocrystals, namely, (1) 1:2 CL-20/3,4-MDNP (1-methyl-3,4-dinitropyrazole) (2) 2:1 CL-20/3,5-MDNP...