期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 25, 页码 17253-17261出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp01841c
关键词
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资金
- National Natural Science Foundation of China [11174201, 11572160, 11504304]
- NSAF [U1430117]
- National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics [2016-LSD-Z-06]
- Science Challenge Project [TZ2016001]
- State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology [KFJJ15-23M]
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 HO and CO interactions, while OO 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.
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