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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (12): 1181-1187. 上一篇    下一篇

研究论文

四组分高能体系结合能和力学性能的分子动力学模拟

于艳春1,2，朱伟1,3，肖继军1，郭翔4，唐根4，郑剑4，肖鹤鸣*,1   

  1. (1南京理工大学化工学院分子与材料计算研究所 南京 210094)
    (2淮海工学院化工学院 连云港 222005)
    (3嘉兴学院生物与化学工程学院 嘉兴 314001)
    (4中国航天科技集团四院四十二所 襄樊 441003)
  • 投稿日期:2009-09-26 修回日期:2009-12-23 发布日期:2010-02-25
  • 通讯作者: 于艳春 E-mail:yuyanchun111@163.com
  • 基金资助:

    国家973 资助项目

Molecular Dynamics Simulation of Binding Energies and Mechanical Properties of Energetic Systems with Four Components

Yu Yanchun1,2 Zhu Wei1,3 Xiao Jijun1 Guo Xiang4 Tang Gen4, Zheng Jian4 Xiao Heming*,1   

  1. (1 Molecule and Material Computing Institution, Chemical Engineering Institute, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Institute of Chemical Engineering, Huaihai Institute of Technology, Lianyungang 222005)
    (3 School of Biological and Chemical Engineering, Jiaxing University, Jiaxing 314001)
    (4 The 42nd Institute of the Fourth Academy of China Aerospace Science and Technology Corporation, Xiangfan 441003)
  • Received:2009-09-26 Revised:2009-12-23 Published:2010-02-25

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被引次数

5

用分子动力学(MD)方法模拟研究了下列4种四组分高能混合体系的结合能和力学性能: 聚叠氮缩水甘油醚(GAP)/硝化甘油(NG)/1,2,4-丁三醇硝酸酯(BTTN)/二硝基偶氮氧化二呋咱(DNOAF)、GAP/ NG/ BTTN/三氢化铝(AlH3)、聚乙二醇(PEG)/NG/BTTN/DNOAF和PEG/NG/BTTN/AlH3. 结果表明, 在三组分粘合剂中加进DNOAF和AlH3, 结合能均较大, 依次为45.35, 56.02, 48.75和65.96 kJ/kg, 预示体系稳定性和相容性均较好. 组分间的相互作用主要是非键力, 且含AlH3体系的静电力更大, 其余体系以van der Waals力较大. 静态力学分析表明, 在4种混合体系中, PEG/NG/BTTN/AlH3的拉伸模量、体模量(K)、剪切模量(G)、K/G 和柯西压(C12－C44)值均较大, 预示该体系的刚性、塑性和延展性均较好, 这可能与PEG的醚O和AlH3的缺电子桥键之间存在特殊的配位键作用有关.

关键词: 四组分高能体系, 分子动力学, 结合能, 相容性, 力学性能

Molecular dynamics simulation was applied to investigate the binding energies and mechanical properties of the energetic systems with four components, they were glycidyl azide polymer (GAP)/nitroglycerine (NG)/1,2,4-butanetriol trinitrate (BTTN)/3,3 -dinitro-4,4 -oxazafurazan (DNOAF), GAP/NG/ BTTN/aluminum hydride (AlH3), polyethylene glycol (PEG)/NG/BTTN/DNOAF and PEG/NG/BTTN/ AlH3. Results showed that binding energies of the four composite systems added DNOAF and AlH3 were all relatively big, 45.35, 56.02, 48.75 and 65.96 kJ/kg, respectively, which indicated that these energetic systems were stable and compatible. Interactions among the components were mainly non-bond energies. The electrostatic forces were dominant in the systems containing AlH3, but the van der Waals forces were dominant in those not containing AlH3. Static mechanics analysis showed that Young Modulus, Bulk Modulus (K), Shear Modulus (G), K/G and Cauchy pressure (C12－C44) of PEG/NG/BTTN/AlH3 were bigger than those of other three systems, which foreshowed its rigidity, plasticity and ductility were the best. This was probably related to the especial coordinate bond interaction between oxygens of ether bond in PEG molecule and electron-deficient bridged bonds in AlH3.

Key words: energetic systems with four components, molecular dynamics, binding energy, compatibility, mechanical property