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Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs ——Primary theoretical studies on HEDM formulation design

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science china chemistry 2007年第6期50卷 737-745页

作者： xu xiaojuan1,2, xiao jijun1, huang hui3, li jinshan3 & xiao heming1 1 department of chemistry, nanjing university of science and technology, nanjing 210094, china 2 department of chemistry, Yancheng Teacher’s College, Yancheng 224002, china 3 Institute of Chemical Materials, china Academy of Engineering Physics, Mianyang 621900, china department of chemistry Nanjing University of Science and TechnologyNanjing 210094China department of chemistry Yancheng Teacher''s CollegeYancheng 224002China Institute of Chemical Materials China Academy of Engineering PhysicsMianyang 621900

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 *** dynamics(MD)method was employed to investigate their binding energies(E_(bind))lity,safety,mechanical properties,and energetic *** 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 20/ Estane5703 ≈ epsilon-CL-20/GAP 20/HTPB 20/F_(2314).By pair correlation function g(r)analyses,hydrogen bonds and vdw are found to be the main interactions between the two *** elasticity and isotropy of PBXs based epsilon-CL-20 can be obviously improved more than pure epsilon-CL-20 *** is not by changing the molecular structures of epsilon-CL-20 for each binder to affect the *** safety and energetic properties of these PBXs are mainly influenced by the thermal capability(C_p^(deg))and density(p)of binders,respectively.

关键词： high energy density material (HEDM), hexanitrohexaazaisowurtzitane (CL-20), polymer bonded explosives (PBXs), molecular dynamics (MD), compatibility, safety properties, mechanical properties, energetic properties

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