| Abstract
| - Molecular dynamics has been employed to simulate the well-known high energy density compound ε-CL-20(hexanitrohexaazaisowurtzitane) crystal and 12 ε-CL-20-based PBXs (polymer bonded explosives) with fourkinds of typical fluorine polymers, i.e., polyvinylidenedifluoride, polychlorotrifluoroethylene, fluorine rubber(F2311), and fluorine resin (F2314) individually. The elastic coefficients, isotropic mechanical properties (tensilemoduli, bulk moduli, shear moduli, and poission's ratios), and bonding energy are first reported for ε-CL-20crystal and ε-CL-20-based polymer bonded explosives (PBXs). The mechanical properties of ε-CL-20 can beeffectively improved by blending with a small amount of fluorine polymers, and the whole effect of theadding fluorine polymers to improve mechanical properties of PBXs along the three crystalline surfaces ofε-CL-20 is found to be (100) ≈ (001) > (010). The interaction between each of the crystalline surfaces andeach of the fluorine polymers is different, and the ordering of binding energy for the three surfaces is (001)> (100) > (010); F2314 always has the strongest binding ability with the three different surfaces. F2314 canbest improve the ductibility and tenacity of PBX when it is positioned on ε-CL-20 (001) crystal surface. Thecalculations on detonation performances for pure ε-CL-20 crystal and the four ε-CL-20-based PBXs showthat adding a small amount of fluorine polymer into pure ε-CL-20 will lower detonation performance, buteach detonation parameter of the obtained PBXs is still excellent.
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