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| ReaxFF/lg Reaction Molecular Dynamics Simulation of Thermal Decomposition Mechanism of CL-20/HTPB |
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| DOI：10.7643/issn.1672-9242.2022.10.001 |
| KeyWord:propellant CL-20 HTPB reaction molecular dynamics ReaxFF/lg thermal decomposition |
| Author | Institution |
| YUAN Xiao-feng |
North University of China, School of Environmental and Safety Engineering, Taiyuan , China |
| ZHANG Shu-hai |
North University of China, School of Environmental and Safety Engineering, Taiyuan , China |
| GOU Rui-jun |
North University of China, School of Environmental and Safety Engineering, Taiyuan , China |
| HUANG Ying |
North University of China, School of Environmental and Safety Engineering, Taiyuan , China |
| CHEN Ya-hong |
North University of China, School of Environmental and Safety Engineering, Taiyuan , China |
| BAI Hui |
North University of China, School of Environmental and Safety Engineering, Taiyuan , China |
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| Abstract: |
| This paper aims to reveal the thermal decomposition mechanism of CL-20 and HTPB composite system, provide theoretical basis for the formulation design and application of CL-20/HTPB composite propellant, and study the thermal decomposition mechanism of CL-20/HTPB mixed system at five temperatures of 2500-3500 K by ReaxFF/lg. The results show that the intermolecular reaction paths of CL-20 in the mixed system are still denitrification reaction and ring opening reaction. HTPB introduces a large number of H atoms and OH groups into the mixed system, which will react with CL-20 and its decomposition products, for example, a large number of chemical reactions with HNO2 promote the thermal decomposition of CL-20. In the mixed system, the number of HNO2 generation reactions increased in different degrees. Compared with the number of single-component products, it can be found that the content of H2O is greatly increased, the time for the curve to reach the peak value is shorter, the decomposition reaction rate of the system is faster, and the content of CO2 is also greatly reduced. In addition, the calculated activation energy (Ea) of the mixed system and the natural logarithm of the pre-exponential factor(ln(A)) are 114.684 kJ/mol and 25.896, respectively. Compared with CL-20 simple substance system, the activation energy of mixed system is smaller. Therefore, HTPB can promote the thermal decomposition of CL-20 and reduce the insensitivity of the system to thermal stimulation. |
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