Xu Xiao-Juan, Xiao He-Ming, Xiao Ji-Jun, Zhu Wei, Huang Hui, Li Jin-Shan
Institute for Computation in Molecular and Material Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China.
J Phys Chem B. 2006 Apr 13;110(14):7203-7. doi: 10.1021/jp060077v.
Molecular dynamics has been employed to simulate the well-known high energy density compound epsilon-CL-20 (hexanitrohexaazaisowurtzitane) crystal and 12 epsilon-CL-20-based PBXs (polymer bonded explosives) with four kinds of typical fluorine polymers, i.e., polyvinylidenedifluoride, polychlorotrifluoroethylene, fluorine rubber (F(2311)), and fluorine resin (F(2314)) individually. The elastic coefficients, isotropic mechanical properties (tensile moduli, bulk moduli, shear moduli, and poission's ratios), and bonding energy are first reported for epsilon-CL-20 crystal and epsilon-CL-20-based polymer bonded explosives (PBXs). The mechanical properties of epsilon-CL-20 can be effectively improved by blending with a small amount of fluorine polymers, and the whole effect of the adding fluorine polymers to improve mechanical properties of PBXs along the three crystalline surfaces of epsilon-CL-20 is found to be (100) approximately (001) > (010). The interaction between each of the crystalline surfaces and each of the fluorine polymers is different, and the ordering of binding energy for the three surfaces is (001) > (100) > (010); F(2314) always has the strongest binding ability with the three different surfaces. F(2314) can best improve the ductibility and tenacity of PBX when it is positioned on epsilon-CL-20 (001) crystal surface. The calculations on detonation performances for pure epsilon-CL-20 crystal and the four epsilon-CL-20-based PBXs show that adding a small amount of fluorine polymer into pure epsilon-CL-20 will lower detonation performance, but each detonation parameter of the obtained PBXs is still excellent.
分子动力学已被用于模拟著名的高能量密度化合物ε-六硝基六氮杂异伍兹烷（ε-CL-20）晶体以及12种基于ε-CL-20的聚合物粘结炸药（PBX），这些PBX分别与四种典型的含氟聚合物，即聚偏二氟乙烯、聚氯三氟乙烯、氟橡胶（F(2311)）和氟树脂（F(2314)）混合。首次报道了ε-CL-20晶体和基于ε-CL-20的聚合物粘结炸药（PBX）的弹性系数、各向同性力学性能（拉伸模量、体积模量和剪切模量以及泊松比）和结合能。通过与少量含氟聚合物混合，可以有效改善ε-CL-20的力学性能，并且发现沿着ε-CL-20的三个晶面添加含氟聚合物以改善PBX力学性能的整体效果为(100)近似(001) > (010)。每个晶面与每种含氟聚合物之间的相互作用不同，三个表面的结合能顺序为(001) > (100) > (010)；F(2314)与三个不同表面的结合能力始终最强。当F(2314)位于ε-CL-20(001)晶体表面时，它能够最好地改善PBX的延展性和韧性。对纯ε-CL-20晶体和四种基于ε-CL-20的PBX的爆轰性能计算表明，向纯ε-CL-20中添加少量含氟聚合物会降低爆轰性能，但所得PBX的每个爆轰参数仍然优异。
