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

Five polymer bonded explosives (PBXs) with the base explosive ε-CL-20 (hexanitrohexaazaisowurtzi- tane), the most important high energy density compound (HEDC), and five polymer binders (Estane 5703, GAP, HTPB, PEG, and F2314) were constructed. Molecular dynamics (MD) method was employed to investigate their binding energies (Ebind), compatibility, safety, mechanical properties, and energetic properties. The information and rules were reported for choosing better binders and guiding formula- tion 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 ε-CL-20/PEG > ε-CL-20/ Estane5703 ≈ε-CL-20/GAP > ε-CL-20/HTPB > ε-CL-20/F2314. 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 ε-CL-20 can be obviously improved more than pure ε-CL-20 crystal. It is not by changing the molecular structures of ε-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) and density (ρ) of binders, respectively.

六硝基六氮杂异伍兹烷的结构鉴定

用ＦＴＩＲ、￣１ＨＮＭＲ、￣（１３）ＣＮＭＲ、ＭＳ（ＣＩ）、ＵＶ及元素分析方法鉴定了作者所合成的六硝基六氮杂异伍兹烷（ＣＬ－２０）的结构，并以ＦＴＬＲ区分了所制得的ＣＬ－２０的四种晶型（α、β、γ及ε）．分析结果证明作者合成的试样的结构与文献报道的ＣＬ－２０的结构式完全相符。