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Synthesis and crystal structure of β-hexanitrohexaazaisowurtzitane

Science China Chemistry 1999年第2期42卷 217-224页

作者：欧育湘贾会平徐永江陈博仁范广裕刘利华郑福平潘则林王才 School of Chemical Engineering and Materials Science Beijing Institute of Technology Beijing China

A polycyclic caged compound with high strain——hexanitrohexaazaisowurtzitane （HNIW）——has been synthesized via a three-step reaction: condensation, hydrogenolysis debenzylation and nitrolysis, starting with benzylmine and glyoxal. HNIW is the most powerful high energy density compound （HEDC） ever tested. β-HNIW possesses a caged structure consisting of two five-membered rings and one six-membered ring with a nitro group attached to each of the six bridging nitrogens. The nitro group lies basically within a plane. The lengths of C--C bonds of β-HNIW range from 0.156 nm to 0.159 nm, 0.002--0.005 nm longer than the sp3 C-C bond. The β-HNIW’s crystal belongs to orthorhombic system and space group Pca21 with parameters: a=0.9670 （2）, b=1.1616 （2）, c=1.3032 （3） nm; V=1.4638（5） nm3, Z=4; Dc=1.989 g/cm3 and Dm=1.982 g/cm3.

关键词： hexanitrohexaazaisowurtzitane high energy density compound explosive crystal structure.

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Microfluidic assisted 90%loading CL-20 spherical particles:Enhancing self-sustaining combustion performance

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Defence Technology（防务技术） 2023年第4期22卷 176-184页

作者： Ling-feng Yang Xian-rui Shi Chun-zhi Li Bo Wu Chong-hua Pei State Key Laboratory of Environment-friendly Energy Materials Southwest University of Science and TechnologyMianyang621010PR China Xi'an Modern Chemistry Research Institute Xi'anShaanxi710065PR China Luzhou North Chemical Industries Co. Ltd.Luzhou646003PR China

The performance of the chemical fuel determines the altitude,range and longevity of spacecraft in air and space exploration.Promising alternatives(e.g.,hypergolic ionic liquids or high-energy composites)with high-energy density,heat of formation and fast initial rate are considered as potential chemical fuels.As the high-energy density material,hexanitrohexaazaisowurtzitane(CL-20)often serves as secondary explosive with poor self-propagating combustion behaviors.Herein,90%loading CL-20 microspheres with uniform particle sizes are precisely prepared by microfluid method,which exhibit unique hierarchical structure.The morphology,thermal behaviors,as well as combustion performance were further investigated.The results demonstrated that as-prepared spherical particles exhibit prominent thermal compatibility,and the enhanced self-sustaining combustion performance.This work provides an efficient method achieving the uniform high-energy density particles with excellent self-sustaining combustion performance.

关键词： Microfluidics hexanitrohexaazaisowurtzitane Spherical particles Thermal behavior Self-sustaining combustion

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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 Technology Nanjing China Department of Chemistry Yancheng Teacher’s College Yancheng China Institute of Chemical Materials China Academy of Engineering Physics Mianyang China

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.

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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