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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Experimental and Theoretical Study on the Stability of CL-20-Based Host-Guest Energetic Materials
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Experimental and Theoretical Study on the Stability of CL-20-Based Host-Guest Energetic Materials

机译：基于CL-20的宿主精力充沛材料稳定性的实验与理论研究

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摘要

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 alpha-CL-20/H2O and alpha-CL-20/N2O revealed by powder X-ray diffraction and the thermal stability order of alpha-CL-20/N2O, alpha-CL-20/CO2, alpha-CL-20/H2O, and alpha-CL-20/H2O2 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 alpha-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.
机译：基于CL-20的主机复合物是有前途的能量材料，其通过将小分子嵌入到无水CL-20的晶格腔中来制备。采用密度函数理论与实验的组合方法研究了一系列宿主访客复合物的结构，相互作用，稳定性和爆震性能。 α-Cl-20 / H 2 O和α-C1-20 / N 2 O的晶体结构均由粉末X射线衍射和α-Cl-20 / N2O，α-Cl-20 / Co2，α的热稳定顺序揭示使用差示扫描量热计测量的-Cl-20 / H 2 O，和α-CL-20 / H 2 O 2表现出优异的实验结果和模拟预测。因此，可以通过这种比较的结果来判断计算方法的可靠性。在真空中比较了不同宿主 - 客剂结构的稳定性，并讨论了分子间相互作用对结构稳定性的影响。鉴于影响高能爆炸物性能的各种因素，例如爆轰性能，热稳定性和密度，我们得出结论，α-CL-20 / O-3可以被视为潜在的目标高能量化合物。在上述结果的基础上，该计算方法可以为制备基于CL-20的宿主精力量化合物提供理论依据。

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