Mechanistic Insights into the Hot-Spot Formation and Pyrolysis of LLM-105 with Different Void Defects: A ReaxFF Molecular Dynamics Study

Mechanistic Insights into the Hot-Spot Formation and Pyrolysis of LLM-105 with Different Void Defects: A ReaxFF Molecular Dynamics Study

To investigate the influences of void defects of different sizes, molecular dynamics combined with ReaxFF-lg reactive force field was used to study the hot-spot formation mechanism and thermal decomposition behavior of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) crystals with different void de...

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Bibliographic Details
Main Authors: Mengyun Mei, Zijian Sun, Lixin Ye, Weihua Zhu
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Molecules
Subjects:
LLM-105 crystal
hot-spot formation
void defects
decomposition mechanism
reactive molecular dynamic
Online Access:https://www.mdpi.com/1420-3049/30/14/3016
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