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Updated: May 1, 2026

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对具有不同空隙缺陷的LLM-105热点形成和热解的机械洞察:一个ReaxFF分子动力学研究研究

Mengyun Mei1, Zijian Sun1, Lixin Ye1

  • 1Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.

Molecules (Basel, Switzerland)
|July 30, 2025
PubMed
概括

2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) 晶体中较大的空隙缺陷加速热点形成并改变原子扩散,影响热分解期间的反应速率. 基本的分解机制保持不变.

关键词:
在LLM-105晶体中.分解机制的分解机制形成热点的形成.有反应性的分子动态分子动态.虚空缺陷的缺陷 虚空缺陷的缺陷

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