Five polymer bonded explosives(PBXs)with the base explosive epsilon-CL-20(hexanitrohexaazaisowurtzi-tane),the most important high energy density compound(HEDC),and five polymer binders(Estane 5703,GAP,HTPB,PEG,and F_(2314))were constructed.Molecular dynamics(MD)method was employed to investigate their binding energies(E_(bind))< compatibility,safety,mechanical properties,and energetic properties.The information and rules were reported for choosing better binders and guiding formulation design of high energy density material(HEDM).According to the calculated binding energies,the ordering of compatibility and stability of the five PBXs was predicted as epsilon-CL-20/PEG < epsilon-CL-20/ Estane5703 ≈ epsilon-CL-20/GAP < epsilon-CL-20/HTPB < epsilon-CL-20/F_(2314).By pair correlation function g(r)analyses,hydrogen bonds and vdw are found to be the main interactions between the two components.The elasticity and isotropy of PBXs based epsilon-CL-20 can be obviously improved more than pure epsilon-CL-20 crystal.It is not by changing the molecular structures of epsilon-CL-20 for each binder to affect the sensitivity.The safety and energetic properties of these PBXs are mainly influenced by the thermal capability(C_p^(deg))and density(p)of binders,respectively.
XU XiaoJuan1,2, XIAO JiJun1, HUANG Hui3, LI JinShan3 & XIAO HeMing1 1 Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China
