{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["30(14)"],"submitter":["Mei M"],"pubmed_abstract":["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 th"],"journal":["Molecules (Basel, Switzerland)"],"pagination":["3016"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12299919"],"repository":["biostudies-literature"],"pubmed_title":["Mechanistic Insights into the Hot-Spot Formation and Pyrolysis of LLM-105 with Different Void Defects: A ReaxFF Molecular Dynamics Study."],"pmcid":["PMC12299919"],"pubmed_authors":["Ye L","Mei M","Zhu W","Sun Z"],"additional_accession":[]},"is_claimable":false,"name":"Mechanistic Insights into the Hot-Spot Formation and Pyrolysis of LLM-105 with Different Void Defects: A ReaxFF Molecular Dynamics Study.","description":"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 th","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Jul","modification":"2025-08-27T03:10:15.255Z","creation":"2025-08-27T03:10:15.255Z"},"accession":"S-EPMC12299919","cross_references":{"pubmed":["40733282"],"doi":["10.3390/molecules30143016"]}}