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Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences

文献类型：期刊论文

作者Ren, Chunxing1,2; Liu, Han1,2; Li, Xiaoxia1,2,3; Guo, Li1,2,3
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2020-02-07
卷号22期号:5页码:2827-2840
ISSN号1463-9076
DOI10.1039/c9cp06102a
英文摘要Understanding the similarities and differences of decomposition mechanisms of CL-20 and its cocrystals is of great interest for practical applications of CL-20 cocrystals. The responses of CL-20 cocrystals to thermal stimulus were investigated using ReaxFF molecular dynamics simulations of two representative cocrystals, CL-20/HMX and CL-20/TNT, under adiabatic conditions and comparing to the baseline system of pure CL-20. The comprehensive chemical details were revealed with the aid of the unique code of VARxMD. The three CL-20-involved reactive systems all exhibit a distinct three-stage character during adiabatic decomposition when using the double peaks of the major intermediate NO2 amount as the boundary. By taking advantage of the three-stage classification, a clear scenario for the similar stimulus-response of the CL-20 cocrystals can be elucidated for the dominant primary decomposition of CL-20 in stage I and the transition of favored chemical mechanisms from the generation of intermediates/radicals in stage II into their consumption to form stable products in stage III. The similar chemical behaviors are rooted in the dominance of CL-20 chemistry in the initial response of its cocrystals to thermal stimulus. The prolonged reaction zone uncovers the slowed decomposition kinetics of CL-20/HMX and CL-20/TNT, which is associated with the altered kinetics of CL-20 decomposition specifically by N-NO2 bond scission and CL-20 skeleton decay. The retarded CL-20 decomposition in its cocrystals consequently results in more moderate self-heating and less violent exothermic reactions that agrees with the experimental observations of improved stability and damaged detonation performance of CL-20 cocrystals, particularly for CL-20/TNT. The results obtained in this work suggest that ReaxFF MD simulations can provide useful insight for the modulated chemical properties of varied CL-20 cocrystals.
WOS关键词REACTIVE FORCE-FIELD ; THERMAL-DECOMPOSITION ; ENERGETIC MATERIALS ; UNIMOLECULAR DECOMPOSITION ; INITIAL REACTIVITY ; LIGNIN PYROLYSIS ; COCRYSTAL ; SENSITIVITY ; HMX ; STABILITY
资助项目National Natural Science Foundation of China[21373227] ; "Transformational Technologies for Clean Energy and Demonstration'', Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21040400] ; "Transformational Technologies for Clean Energy and Demonstration'', Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21030700]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000517561500020
出版者ROYAL SOC CHEMISTRY
资助机构National Natural Science Foundation of China ; "Transformational Technologies for Clean Energy and Demonstration'', Strategic Priority Research Program of the Chinese Academy of Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/39460]  
专题中国科学院过程工程研究所
通讯作者Li, Xiaoxia
作者单位1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
推荐引用方式
GB/T 7714		 Ren, Chunxing,Liu, Han,Li, Xiaoxia,et al. Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22(5):2827-2840.
APA Ren, Chunxing,Liu, Han,Li, Xiaoxia,&Guo, Li.(2020).Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22(5),2827-2840.
MLA Ren, Chunxing,et al."Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22.5(2020):2827-2840.

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来源：过程工程研究所

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