H2O2客体分子对CL-20热分解作用机制的反应分子动力学研究OA
Reactive molecular dynamics insights into the role of H2O2 guest molecules in CL-20 thermal decomposition mechanism
为探究过氧化氢(H2O2)客体分子对六硝基六氮杂异伍兹烷(CL-20)热分解机理的影响,该文采用反应分子动力学方法,对CL-20 单晶及其与H2O2 构成的两种主客体结构进行了热分解模拟研究.通过对比热力学参数、产物演变及初始反应路径,揭示了分子堆积方式与客体嵌入对热响应特性的作用机制.结果表明:H2O2 的填充略微提升了体系的热稳定性与临界温度,并通过改善氧平衡,H2O2 显著促进了N2、H2O、CO2 等稳定产物的生成,提升了总能量释放量.同时,H2O2 分解产生的OH自由基会进攻CL-20 笼型骨架上的N原子,从而形成新的开环反应路径,加速了CL-20 的分解.研究从微观尺度阐明了主客体结构中共晶组分间的相互作用机理,为CL-20 基含能材料的性能设计与安全调控提供了理论依据.
To investigate the influence of H2O2 guest molecules on the thermal decomposition mechanism of CL-20,reactive molecular dynamics simulations are employed to compare the thermal decomposition processes of CL-20 single crystal and its two host-guest structures with H2O2.By analyzing thermodynamic parameters,product evolution and initial reaction pathways,the effects of molecular packing and guest incorporation on thermal response characteristics are revealed.The results indicate that the inclusion of H2O2 slightly enhances the thermal stability and critical temperature of the system.By improving the oxygen balance,H2O2 significantly promotes the generation of stable products such as N2,H2O,and CO2,thereby increasing the total energy release.Furthermore,the OH radicals generated from H2O2 decomposition attack the N atoms on the CL-20 cage skeleton,initiating a new ring-opening reaction pathway that accelerates CL-20 decomposition.This research elucidates the interaction mechanism between components in the host-guest structure at the microscopic scale,providing a theoretical basis for the performance design and safety regulation of CL-20-based energetic materials.
沙宇;张小兵
南京理工大学 能源与动力工程学院,江苏 南京 210094南京理工大学 能源与动力工程学院,江苏 南京 210094
军事科技
六硝基六氮杂异伍兹烷反应分子动力学主客体结构热分解
CL-20reactive molecular dynamicshost-guest structurethermal decomposition
《南京理工大学学报（自然科学版）》 2026 (1)
1-13,13
国家自然科学基金(12502422)中国博士后科学基金(2024M754147)中央高校基本科研业务费专项资金(30924010304)
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