Reactive molecular dynamics simulations on the hotspot formation and pyrolysis mechanisms of the TNBI/TANPDO cocrystal: effects of defects with different nano-void sizes†

IF 2.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
CrystEngComm Pub Date : 2024-09-19 DOI:10.1039/D4CE00799A
Zijian Sun, Jincheng Ji and Weihua Zhu
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引用次数: 0

Abstract

The effects of void defect sizes on the hotspot formation and pyrolysis mechanism of the high-energy cocrystal 4,40,5,50-tetranitro-2,20-bi-1H-imidazole/2,4,6-triamino-5-nitropyrimidine-1,3-dioxide (TNBI/TANPDO) were quantitatively assessed by ReaxFF-lg molecular dynamics simulations. Nanosized defects can boost the enhancement of temperature in the surrounding localized regions, generating hotspots in the defective areas and triggering pyrolysis reactions. The formation of larger voids results in the generation of more intense hotspots, which in turn leads to the occurrence of more violent chemical reactions and the production of a greater number of reaction products in a shorter period of time. The decomposition rates of the components TNBI and TANPD vary with the temperature and defect size. The activation energies of defective crystals are lower, reflecting their higher sensitivity. These discoveries may offer a valuable reference for the development of new cocrystal explosives.

Abstract Image

TNBI/TANPDO 共晶体热点形成与热解机理的反应分子动力学模拟:不同纳米空洞尺寸缺陷的影响
通过 ReaxFF-lg 分子动力学模拟,定量评估了空隙缺陷大小对高能共晶 4,40,5,50- tetranitro-2,20-bi-1H-imidazole/ 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide (TNBI/TANPDO) 热斑形成和热解机理的影响。纳米尺寸的缺陷可提高周围局部区域的温度,在缺陷区域产生热点并引发热解反应。较大空隙的形成会产生更强烈的热点,进而导致发生更剧烈的化学反应,并在更短的时间内产生更多的反应产物。成分 TNBI 和 TANPD 的分解率随温度和缺陷大小而变化。缺陷晶体的活化能较低,反映出它们具有更高的灵敏度。这些发现可为开发新型共晶体炸药提供宝贵的参考。
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来源期刊
CrystEngComm
CrystEngComm 化学-化学综合
CiteScore
5.50
自引率
9.70%
发文量
747
审稿时长
1.7 months
期刊介绍: Design and understanding of solid-state and crystalline materials
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