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Molecular-Shape-Dominated Crystal Packing Features of Energetic Materials

机译：能量材料的分子形状主导的晶体包装特征

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摘要

Molecular shape is observed to greatly determine the properties of energetic materials (EMs); that is, the spherical molecules generally have high energy while the planar molecules have low sensitivity in common. Nevertheless, how the molecular shapes along with their packing modes affect the crystal packing features, such as crystal density and packing coefficient (PC), that are crucial factors describing the energy and sensitivity properties of EMs, is still unclear. Herein, this issue was addressed via a statistical analysis of more than 10~(3) available energetic crystals. Despite crystal density having an overall increasing trend with PC, high crystal density and high PC are dominated by spherical and planar molecules, respectively. Intra- and intermolecular hydrogen bonds are important factors that affect molecular shapes and packing features of EMs, respectively. Hopefully, the results reported here can deepen the understanding of the structure–property relationship to rationally design novel EMs with outstanding properties. Moreover, the present study provides a route to quantitatively identify the molecular shapes and packing modes based on simple structural parameters, which can be further applied to the detailed identification and analysis of energetic crystals with specific packing modes.
机译：观察到的分子形状在很大程度上决定了含能材料（EMs）的性质；也就是说，球形分子通常具有较高的能量，而平面分子通常具有较低的灵敏度。然而，分子形状及其堆积模式如何影响晶体堆积特性，如晶体密度和堆积系数（PC），这是描述EMs能量和灵敏度特性的关键因素，目前尚不清楚。本文通过对10~（3）多个可用含能晶体的统计分析来解决这个问题。尽管晶体密度随PC总体呈上升趋势，但高晶体密度和高PC分别由球形和平面分子控制。分子内和分子间氢键分别是影响EMs分子形状和堆积特性的重要因素。希望本文的研究结果能加深对结构-性质关系的理解，从而合理设计出性能优异的新型EMs。此外，本研究还提供了一条基于简单结构参数定量识别分子形状和堆积模式的途径，可进一步应用于具有特定堆积模式的含能晶体的详细识别和分析。

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  • 来源
    《Crystal growth & design》 |2021年第3期|共8页
  • 作者

    Yingzhe Liu; Yilin Cao; Weipeng Lai; Tao Yu; Yiding Ma; Bozhou Wang;

  • 作者单位

    State Key Laboratory of Fluorine and Nitrogen Chemicals Xi’an Modern Chemistry Research Institute;

    State Key Laboratory of Fluorine and Nitrogen Chemicals Xi’an Modern Chemistry Research Institute;

    State Key Laboratory of Fluorine and Nitrogen Chemicals Xi’an Modern Chemistry Research Institute;

    State Key Laboratory of Fluorine and Nitrogen Chemicals Xi’an Modern Chemistry Research Institute;

    State Key Laboratory of Fluorine and Nitrogen Chemicals Xi’an Modern Chemistry Research Institute;

    State Key Laboratory of Fluorine and Nitrogen Chemicals Xi’an Modern Chemistry Research Institute;

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