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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (8): 874-878. 上一篇    下一篇

研究论文

硝酸酯增塑剂力学性能和界面相互作用的分子动力学模拟

夏露1,2，肖继军2，樊建芬1，朱伟2，肖鹤鸣*,2   

  1. (1苏州大学化学化工学院 苏州 215123)
    (2南京理工大学化工学院分子与材料计算研究所 南京 210094)
  • 投稿日期:2007-08-01 修回日期:2007-11-11 发布日期:2008-04-28
  • 通讯作者: 肖鹤鸣

Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for Nitrate Plasticizer

XIA Lu1,2 XIAO Ji-Jun2 FAN Jian-Fen1 ZHU Wei2 XIAO He-Ming*,2   

  1. (1 Faculty of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215123)
    (2Molecule and Material Computing Institution, Chemical Engineering Institute, Nanjing University of Science and Technology, Nanjing 210094)
  • Received:2007-08-01 Revised:2007-11-11 Published:2008-04-28
  • Contact: XIAO He-Ming

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运用分子动力学(MD)方法, 模拟研究了硝化甘油(NG)及其与硝化三乙二醇(TEGDN)组成的硝酸酯增塑剂的低温力学性能. 结果表明, NG/TEGDN混合体系较NG单组分体系的刚性减弱, 延展性和各向同性增强. 结合能计算和径向分布函数分析揭示了混合型硝酸酯增塑剂组分之间的相互作用及其本质.

关键词: 硝酸酯增塑剂, 分子动力学, 力学性能, 结合能, 径向分布函数

Molecular dynamics simulation was applied to investigate the mechanical properties of nitroglycerine (NG) and mixed nitrate plasticizers which composed of nitroglycerine and triethylene glycol dinitrate (TEGDN) at low temperature. It was shown that the rigidity was weakened, the ductibility and isotropies were improved by adding TEGDN. By calculating binding energy and pair correlation function, the interface interaction and its essence of the nitrate plasticizer were elucidated.

Key words: nitrate plasticizer, molecular dynamics, mechanical property, binding energy, pair correlation function