Mei Mengyun, Sun Zijian, Ye Lixin, Zhu Weihua
Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.
Molecules. 2025 Jul 18;30(14):3016. doi: 10.3390/molecules30143016.
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 the C, H, O, and N atoms in the crystals, which affects the effective collisions between the atoms and thus alters the occurrence frequency of relevant reactions and the production of relevant products.
为研究不同尺寸的孔隙缺陷的影响，采用分子动力学结合ReaxFF-lg反应力场，研究了具有不同孔隙缺陷的2,6-二氨基-3,5-二硝基吡嗪-1-氧化物（LLM-105）晶体在2500 K下的热点形成机制和热分解行为。结果表明，较大的孔隙缺陷更有利于热点的形成。理想的和含孔隙的LLM-105晶体之间势能、物种数量和小分子数量随时间演化趋势的一致性表明，孔隙缺陷的存在并未改变LLM-105分子的分解机制。孔隙缺陷尺寸的增加显著提高了晶体中C、H、O和N原子的扩散程度，这影响了原子之间的有效碰撞，从而改变了相关反应的发生频率和相关产物的生成。
