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Theoretical study on initial decomposition paths of energetic materials featuring RDX ring |
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| Authors: | Fangjian Shang Yanlin Shi Caifeng Wang Huaxin Liu Meiheng Lv |
| Affiliation: | 1. College of Aeronautical Engineering, Binzhou University, Binzhou, China;2. College of Aeronautical Engineering, Binzhou University, Binzhou, China Shandong Engineering Research Center of Aeronautical Materials and Devices, Binzhou, China;3. Department of Physics, Dalian Maritime University, Dalian, People's Republic of China State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, People's Republic of China;4. College of Science, Shenyang University of Chemical Technology, Shenyang, People's Republic of China |
| Abstract: | The molecular properties of RDX are affected by the introduction of different functional groups, and the decomposition process of these analogues is studied in this paper. DFT method is used to study the initial decomposition reaction paths of 30 high energy materials based RDX skeleton. In the nitro cleavage reaction, the energy barrier become relatively low by introducing CH(NO2)2 or C(NO2)3 groups on the C site of the six membered ring. In the ring opening reaction, the ring opening process is easier to proceed by introducing NH2 or NHNH2 groups on the C site of the six membered ring. |
| Keywords: | energetic materials quantum chemistry RDX |