title: Molecular dynamics simulations for pure epsilon-CL-20 and epsilon-CL-20-based PBXs.
abstract: 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.
authors.affiliation: Institute for Computation in Molecular and Material Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China.
authors.forename: Xiao-Juan
authors.initials: XJ
authors.lastname: Xu
authors.forename: He-Ming
authors.initials: HM
authors.lastname: Xiao
authors.forename: Ji-Jun
authors.initials: JJ
authors.lastname: Xiao
authors.forename: Wei
authors.initials: W
authors.lastname: Zhu
authors.forename: Hui
authors.initials: H
authors.lastname: Huang
authors.forename: Jin-Shan
authors.initials: JS
authors.lastname: Li