高压下的硝基甲烷热分解：分子动力学模拟揭示反应机理

his study employed a molecular dynamics method based on density functional theory to investigate the thermal decomposition reaction and component evolution of nitromethane at different compression ratios (10\%, 20\%, 30\%, and 40\%) and temperatures (T=2000 K, 3000 K, 4000 K). The results indicated that the molecular structure of nitromethane remained intact at all compression ratios under a temperature of T=2000 K. However, at temperatures of T=3000 K and T=4000 K, the thermal decomposition reaction of nitromethane occurred. Furthermore, the thermal decomposition reaction of nitromethane was found to be dependent on the compression ratio at T=3000 K and T=4000 K. The final reaction products of the thermal decomposition of nitromethane include not only N$_2$, H$_2$O, OH$^-$, and other components, but also carbon-nitrogen macromolecules. We specifically revealed the generation process of C-N macromolecules and found that long chains of C-N molecules may close to form cyclic carbon-nitrogen macromolecules.