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Graphite-like Packing Modes Facilitating High Thermal Stability: A Comparative Study in the Polymorphs of Planar Energetic Molecules

机译:促进高热稳定性的石墨填料模式:平面能量分子多晶型物的比较研究

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摘要

Graphite-like packing structures have aroused the attention in the community of energetic materials because of their good balances between energy and safety. Nevertheless, the detailed relationship between different packing modes and performance is still lacking, leading to a handful of advanced graphite-like energetic materials. Here, five compounds with polymorphs containing graphite-like packing structures were screened out from over 1000 experimentally measured nitro crystals. As a comparative study, the results show the importance of intermolecular interactions in view of the nearly same molecular conformation existing in each group of polymorphs. Tiny differences in close contact populations lead to different packing modes and material features, including crystal density, packing coefficient, thermodynamic stability, thermal decomposition behavior, and so on. Interestingly, graphite-like structures always exhibit the lowest thermal decomposition activity compared with other packing modes, indicative of low thermal sensitivity. Hopefully, these findings can promote the development of advanced graphite-like energetic materials.
机译:类石墨填料结构因其在能量和安全性之间的良好平衡而引起了高能材料界的关注。然而,不同的封装模式和性能之间的详细关系仍然缺乏,导致了少数先进的类石墨含能材料。在这里,从1000多个实验测量的硝基晶体中筛选出五种具有多晶型的化合物,其中含有石墨状的填充结构。作为一项比较研究,结果表明,鉴于存在于每一组多晶型中的几乎相同的分子构象,分子间相互作用的重要性。紧密接触种群的微小差异导致不同的堆积模式和材料特征,包括晶体密度、堆积系数、热力学稳定性、热分解行为等。有趣的是,与其他堆积方式相比,类石墨结构的热分解活性最低,表明其热灵敏度较低。希望这些发现能促进先进的类石墨含能材料的发展。

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  • 来源
    《Crystal growth & design》 |2021年第6期|共4页
  • 作者单位

    Xian Modern Chem Res Inst State Key Lab Fluorine &

    Nitrogen Chem Xian 710065 Peoples R China;

    Xian Modern Chem Res Inst State Key Lab Fluorine &

    Nitrogen Chem Xian 710065 Peoples R China;

    Xian Modern Chem Res Inst State Key Lab Fluorine &

    Nitrogen Chem Xian 710065 Peoples R China;

    Xian Modern Chem Res Inst State Key Lab Fluorine &

    Nitrogen Chem Xian 710065 Peoples R China;

    Xian Modern Chem Res Inst State Key Lab Fluorine &

    Nitrogen Chem Xian 710065 Peoples R China;

    Xian Modern Chem Res Inst State Key Lab Fluorine &

    Nitrogen Chem Xian 710065 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
  • 关键词

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