南京理工大学学报（自然科学版）2026，Vol.50Issue(1)：1-13,13.DOI:10.14177/j.cnki.32-1397n.2026.50.01.001
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
Reactive molecular dynamics insights into the role of H2O2 guest molecules in CL-20 thermal decomposition mechanism
摘要
Abstract
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.关键词
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Key words
CL-20/reactive molecular dynamics/host-guest structure/thermal decomposition分类
军事科技引用本文复制引用
沙宇,张小兵..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[J].南京理工大学学报（自然科学版）,2026,50(1):1-13,13.基金项目
国家自然科学基金(12502422) （12502422）
中国博士后科学基金(2024M754147) （2024M754147）
中央高校基本科研业务费专项资金(30924010304) （30924010304）
