biostudies-literatureUnknown30(14)Mei MTo 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 defects at 2500 K. The results indicate that larger void defects are more conducive to the formation of hot-spots. The consistency of the trends in time evolution of the potential energy, species numbers, and small molecules amounts between the ideal and void-containing LLM-105 crystals demonstrates that the presence of the void defect does not alter the decomposition mechanism of the LLM-105 molecule. An increase in the size of the void defect significantly increases the degree of diffusion of thMolecules (Basel, Switzerland)3016https://www.ebi.ac.uk/biostudies/studies/S-EPMC12299919biostudies-literatureMechanistic Insights into the Hot-Spot Formation and Pyrolysis of LLM-105 with Different Void Defects: A ReaxFF Molecular Dynamics Study.PMC12299919Ye LMei MZhu WSun ZfalseMechanistic 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 defects at 2500 K. The results indicate that larger void defects are more conducive to the formation of hot-spots. The consistency of the trends in time evolution of the potential energy, species numbers, and small molecules amounts between the ideal and void-containing LLM-105 crystals demonstrates that the presence of the void defect does not alter the decomposition mechanism of the LLM-105 molecule. An increase in the size of the void defect significantly increases the degree of diffusion of th2025-01-01T00:00:00Z2025 Jul2025-08-27T03:10:15.255Z2025-08-27T03:10:15.255ZS-EPMC122999194073328210.3390/molecules30143016