Molecular dynamics simulations of RDX and RDX-based plastic-bonded explosives
Molecular dynamics simulations have been performed to investigate well-known energetic material cyclotrimethylene trinitramine (RDX) crystal and RDXbased plastic-bonded explosives (PBXs) with four typical fluorine-polymers, polyvinylidenedifluoride (PVDF), polychlorotri-fluoroethylene (PCTFE), fluorine rubber (F2311), and fluorine resin (F2314). The elastic coefficients, mechanical properties, binding energies, and detonation performances are obtained for the RDX crystal and RDX-based PBXs. The results indicate that the mechanical properties of RDX can be effectively improved by blending with a small amount of fluorine polymers and the overall effect of fluorine polymers on the mechanical properties of the PBXs along three crystalline surfaces is (001)>(010)≈(100) and PVDF is regarded to best improve the mechanical properties of the PBXs on three surfaces. The order of the improvement in the ductibil-ity made by the fluorine polymers on different surfaces is (001)≈(010)>(100). The average binding energies between different RDX crystalline surfaces and different polymer binders are obtained, and the sequence of the binding energies of the PBXs with the four fluorine polymers on the three different surfaces is varied. Among the polymer binders, PVDF is considered as best one for RDX-based PBXs. The detonation performances of the PBXs decrease in comparison with the pure crystal but are superior to those of TNT.
Wei Zhu Jijun Xiao Weihua Zhu Heming Xiao
Institute of Computation in Molecular and Materials Science, Department of Chemistry, Nanjing Univer Institute of Computation in Molecular and Materials Science, Department of Chemistry, Nanjing Univer
国际会议
武汉
英文
343-349
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）