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- Title
ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants.
- Authors
Wei, Huanan; Li, Tianpeng; Yao, Kai; Xuan, Zhaolong
- Abstract
ReaxFF molecular dynamics (ReaxFF MD) simulations were performed to study the thermal decomposition property of cyclotrimethylenetrinitramine (RDX)-based composite modified double base (CMDB) propellants. The intermediate products and final products of the decomposition of RDX-based CMDB propellants at 2000 K, 2500 K, and 3000 K are obtained. The simulation results show that the decomposition of RDX and RDX/HTPB/Al is primary triggered by N-NO2 rupture, and then, the intermedia products undergo a series of complex interactions to form final products. The final products of RDX/HTPB/Al are H2 and N2, while the final products of pure RDX are H2, N2, and H2O. In addition, the abundance of the main intermediate products generated by RDX/HTPB/Al is lower than that of RDX, in that the reaction between intermediate products is more complex for RDX/HTPB/Al. Moreover, the decomposition rate of RDX/HTPB/Al increases with the increasing temperature.
- Subjects
PROPELLANTS; MOLECULAR dynamics; CYCLONITE
- Publication
Journal of Molecular Modeling, 2022, Vol 28, Issue 12, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-022-05377-4