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Issue 25, 2018
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Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

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Abstract

Employing molecular dynamic (MD) simulations and solid-state density functional theory (DFT), we carried out thorough studies to understand the interaction-structure–property interrelationship of the co-crystal explosive 1 : 1 CL-20 : TNT. Our results revealed that the co-crystallization of CL-20 and TNT molecules enhances the intermolecular binding forces, where the main driving force for the formation of the co-crystal CL-20/TNT comes from H⋯O and C⋯O interactions, while O⋯O contributes to the co-crystal stabilization. Furthermore, we also used the concept of atoms in molecule (AIM) and the reduced density gradient (RDG) to describe the spatial arrangements and interactions of co-crystal compositions, which showed that although the adjoining TNT molecules possess two symmetry groups and the adjoining CL-20 molecules possess the same symmetry group, their interactions are not identical. These spatial arrangements provide a good reference to the formation of other co-crystals. When the obtained structural and detonation properties of the three crystals were compared, it was observed that the CL-20/TNT co-crystal achieved the desirable properties of explosives, i.e., low-sensitivity and high-energy, possessing the advantages of both CL-20 and TNT explosives.

Graphical abstract: Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

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Publication details

The article was received on 22 Mar 2018, accepted on 30 May 2018 and first published on 30 May 2018


Article type: Paper
DOI: 10.1039/C8CP01841C
Citation: Phys. Chem. Chem. Phys., 2018,20, 17253-17261
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    Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

    X. Zhang, J. Yuan, G. Selvaraj, G. Ji, X. Chen and D. Wei, Phys. Chem. Chem. Phys., 2018, 20, 17253
    DOI: 10.1039/C8CP01841C

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