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首页> 外文期刊>Crystal growth & design >Energetic Cocrystal, Ionic Salt, and Coordination Polymer of a Perchlorate Free High Energy Density Oxidizer: Influence of pK(a) Modulation on Their Formation
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Energetic Cocrystal, Ionic Salt, and Coordination Polymer of a Perchlorate Free High Energy Density Oxidizer: Influence of pK(a) Modulation on Their Formation

机译：高能量高能量密度氧化剂的能量聚碳酸酯，离子盐和配位聚合物：PK（A）调节对其形成的影响

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摘要

Cocrystal, ionic salt, and coordination polymer had prompted the development of propellants, explosives, and pyrotechnics. However, the difference between their formation based on the same coformer has rarely been studied. 5,5 '-Bis (trinitromethyl)-3,3'-bi-1H-1,2,4-tri azole (BTNMBT) is perchlorate-free, favorable to scale-up, and a green energetic oxidizer with high physical performance (oxygen balance: +18.4%, IS: 22.5 J, FS: 252 N, D: 9073 m s(-1), P: 36.2 GPa). To investigate the influence of different coformers on the formation of BTNMBT's cocrystal, ionic salt, and metal-organic framework, organic acid as well as organic and inorganic bases with different dissociation constants (pK(a)) were theoretically studied. In this work, two energetic cocrystals, energetic ionic salt, and energetic metal-organic framework were synthesized based on BTNMBT. For their formation, the basic principle is found as follows: (i) when the pK(a) value of organic base is far lower than both pK(a) values of hydrogen-protons in organic acid, the reaction systems are prone to forming cocrystals; (ii) if the pK(a) value of the selected organic base is higher than that of one of the hydrogen-protons in organic acid but lower than that of the other one, a 1:1 energetic ionic salt appears; (iii) the 1:2 type of energetic ionic salt (or coordination polymer) can form when the pK(a) value of corresponding base is higher than values of both hydrogen-protons in organic acid. Among these shapes of derivatives, the coordination polymer form of BTNMBT not only exhibits good detonation performance (D: 8872 m s(-1)), but also shows positive oxygen balance (+18.2%) and high thermal stability (T-d: 180 degrees C) comparable to those of AP and superior to those of ADN. These discoveries can assist the design and preparation of other promising energetic materials toward future high-performing energy applications.
机译：Cocrystal，离子盐和配位聚合物促使推进剂，炸药和烟火的开发。然而，基于相同的CoFormer的形成差异很少已经研究过。 -BIS（三硝基甲基）-3,3'-Bi-1H-1,2,4-Tri唑（BTNMBT）无高氯酸盐，有利于缩放，具有高物理性能的绿色能量氧化剂（氧气平衡：+ 18.4％，是：22.5 j，fs：252 n，d：9073 ms（-1），p：36.2 gpa）。为了研究不同共甲运动对BTNMBT的聚晶，离子盐和金属 - 有机骨架，有机酸以及具有不同解离常数的有机酸和无机碱的影响（PK（a））。在这项工作中，基于BTNMBT合成了两种能量的聚晶，精力充沛的离子盐和能量金属有机骨架。为形成，基本原理如下：（i）当有机碱的PK（a）值远低于有机酸中氢质子的PK（a）值时，反应系统容易形成cocrystals; （ii）如果所选有机碱的PK（A）值高于有机酸中的氢质子的PK（A）值，但低于另一个氢质子，则出现1：1的能量离子盐; （iii）当PK（A）相应碱的PK（A）值高于有机酸中的氢质子的值时，可以形成1：2型能量离子盐（或配位聚合物）。在这些形状的衍生物中，BTNMBT的配位聚合物形式不仅表现出良好的爆轰性能（D：8872ms（-1）），而且显示出正氧平衡（+ 18.2％）和高热稳定性（Td：180℃ ）与AP的那些相当，优于ADN。这些发现可以帮助设计和准备其他有前途的能量材料，以未来的高性能能量应用。

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  • 来源
    《Crystal growth & design》 |2019年第2期|共10页
  • 作者

    Ma Qing; Huang Shi-Liang; Lu Huan-Chang; Nie Fude; Liao Long-Yu; Fan Gui-Juan; Huang Jing-Lun;

  • 作者单位

    Chinese Acad Engn Inst Chem Mat Mianyang 621900 Peoples R China;

    Chinese Acad Engn Inst Chem Mat Mianyang 621900 Peoples R China;

    Chinese Acad Engn Inst Chem Mat Mianyang 621900 Peoples R China;

    Chinese Acad Engn Inst Chem Mat Mianyang 621900 Peoples R China;

    Chinese Acad Engn Inst Chem Mat Mianyang 621900 Peoples R China;

    Chinese Acad Engn Inst Chem Mat Mianyang 621900 Peoples R China;

    Chinese Acad Engn Inst Chem Mat Mianyang 621900 Peoples R China;

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  • 正文语种 eng
  • 中图分类 晶体学;
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