Molecular dynamics simulation of the interface interaction between the TKX 50/BTF two component explosive and binders

DOI:	10.11809/bqzbgcxb2023.02.028
Keywords:	polymer bonded explosives; molecular dynamics simulation; binding energy; interface interactions; mechanical properties
Abstract:	In order to improve the mechanical properties of 5,5′ bistetrazole 1,1′ diolate(TKX 50)/benzotrifuroxan(BTF) based polymer bonded explosives (PBXs) and screen suitable binders, this paper selects three polymer binders, which are fluorine (F 2311 ), fluorine(F 2602 ) and linear phenol formaldehyde resin (PF). The binding energy, radial distribution function and mechanical properties of three PBXs systems are simulated and calculated by the molecular dynamics (MD) method, namely, TKX 50/BTF/F2311, TKX 50/BTF/F2602 and TKX 50/BTF/PF. The results show that the order of the binding energy between the binder and the TKX 50/BTF explosive system is F 2311 >PF>F 2602 , which indicates that the TKX 50/BTF/F2311 system is the most stable one and has good physical compatibility. The radial distribution function analysis shows that there are van der Waals (vdW) forces and hydrogen bonds between the interface of the three binders and the TKX 50/BTF explosive, among which the hydrogen bonding between F2311 and the explosive layer is the strongest. The addition of the three binders weakens the rigidity and enhances the ductility of the PBXs systems. Compared with F2311 and F2602, the addition of PF increases the K/G value of the system to 3.10 and the Cauchy pressure (C 12 -C 44 ) to 6.54 GPa, and improves the ductility of the material to a certain extent, which has the best effect on improving the mechanical properties of the PBXs, and thus has certain application value for improving the compression formability of the mixed explosive system.
Published:	2023-02-28
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