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| Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences | |
| Ren, Chunxing1,2; Liu, Han1,2; Li, Xiaoxia1,2,3; Guo, Li1,2,3 | |
| 2020-02-07 | |
| Source Publication | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| ISSN | 1463-9076 |
| Volume | 22Issue:5Pages:2827-2840 |
| Abstract | 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. |
| DOI | 10.1039/c9cp06102a |
| Language | 英语 |
| WOS Keyword | REACTIVE FORCE-FIELD ; THERMAL-DECOMPOSITION ; ENERGETIC MATERIALS ; UNIMOLECULAR DECOMPOSITION ; INITIAL REACTIVITY ; LIGNIN PYROLYSIS ; COCRYSTAL ; SENSITIVITY ; HMX ; STABILITY |
| Funding Project | 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 Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | National Natural Science Foundation of China ; "Transformational Technologies for Clean Energy and Demonstration'', Strategic Priority Research Program of the Chinese Academy of Sciences |
| WOS ID | WOS:000517561500020 |
| Publisher | ROYAL SOC CHEMISTRY |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/39461 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Li, Xiaoxia |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China |
| Recommended Citation 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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