Chemical interplay between components in overall thermolysis of CL-20/N2O revealed by ReaxFF molecular dynamics simulations
文献类型：期刊论文
| 作者 | Ren, Chun-xing1,3; Li, Xiao-xia1,2,3; Guo, Li1,2,3 |
| 刊名 | Energetic Materials Frontiers
 |
| 出版日期 | 2022-03-01 |
| 卷号 | 3期号:1页码:44935 |
| 关键词 | Chlorine compounds - Crystals - Isotherms - Molecular dynamics - Nitrogen oxides - Reaction kinetics - Temperature |
| DOI | 10.1016/j.enmf.2021.09.006 |
| 英文摘要 | Understanding of the interplay reactions between components in CL-20 bicomponent crystals is fundamental for synthesis and applications of new CL-20 cocrystals and host-guest materials. This paper reports the thermal decomposition of CL-20/N2O host-guest crystal investigated using ReaxFF MD simulations under both isothermal and adiabatic conditions. The isothermal thermolysis simulation at low temperature of 800 K and adiabatic decomposition simulation initiated at 800 K were performed to reveal as much as the real and overall scenario of CL-20/N2O thermolysis. Two reference systems of 螘-CL-20 and CL-20/H2O were employed for clear depiction of reaction mechanism. Permitted by VARxMD for reaction details and facilitated by the three-stage classification, the overall scenario of CL-20/N2O thermolysis and deep insight about the interplay reaction details between host CL-20 and guest N2O were obtained. The dominating of host CL-20 decomposition during entire thermolysis of CL-20/N2O is similar with that of CL-20/HMX and CL-20/TNT. However, the branching ratios of major reaction pathways of CL-20 initial decomposition were altered. The decomposition kinetics in initial thermolysis of CL-20/N2O was found significantly slowed when compared with 螘-CL-20, which is caused by the guest N2O molecules that capture the NO2 intermediates generated from host CL-20 decomposition and prevent NO2 from their active participation in further decomposition of the system. It should be noted that the early formation of N2 from guest N2O in CL-20/N2O decomposition accelerates self-heating at certain extent and provides extra oxidative NO3, which slightly compensates to the slowed kinetics in the initial stage. The acceleration effect of guest oxidant N2O on CL-20/N2O decomposition will sustain through the oxygen migration of guest N2O in later secondary reactions to form more NOx than that of CL-20/H2O, consequently reducing the reaction zone of CL-20/N2O thermolysis. What was obtained in this work demonstrates that ReaxFF MD simulations combined with the analysis scheme of three-stage classification can facilitate the depiction of thermolysis mechanism of CL-20 bicomponent crystals and be useful in searching for leading candidates of guest molecules for CL-20 host-guest materials. 漏 2021 The Authors |
| 学科主题 | Thermolysis |
| 项目编号 | This work was supported by the grants from the National Natural Science Foundation of China (No.21373227 and 91641102) and Open Research Fund of State Key Laboratory of Multiphase Complex Systems (No. MPCS-2021-D-03). |
| 出版者 | KeAi Communications Co. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61204]  |
| 作者单位 | 1.State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 2.University of Chinese Academy of Sciences, Beijing; 100049, China 3.Innovation Academy for Green Manufacture, Chinese Academy of Sciences, Beijing; 100190, China |
| 推荐引用方式 GB/T 7714 | Ren, Chun-xing,Li, Xiao-xia,Guo, Li. Chemical interplay between components in overall thermolysis of CL-20/N2O revealed by ReaxFF molecular dynamics simulations[J]. Energetic Materials Frontiers,2022,3(1):44935. |
| APA | Ren, Chun-xing,Li, Xiao-xia,&Guo, Li.(2022).Chemical interplay between components in overall thermolysis of CL-20/N2O revealed by ReaxFF molecular dynamics simulations.Energetic Materials Frontiers,3(1),44935. |
| MLA | Ren, Chun-xing,et al."Chemical interplay between components in overall thermolysis of CL-20/N2O revealed by ReaxFF molecular dynamics simulations".Energetic Materials Frontiers 3.1(2022):44935. |
入库方式： OAI收割
来源：过程工程研究所
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