物理化学学报 >> 2009, Vol. 25 >> Issue (01): 187-190.doi: 10.3866/PKU.WHXB20090134

研究论文 上一篇    下一篇

HTPB与Al不同晶面结合能和力学性能的分子动力学模拟

付一政; 刘亚青; 梅林玉; 兰艳花   

  1. 中北大学山西省高分子复合材料工程技术研究中心, 太原 030051
  • 收稿日期:2008-06-06 修回日期:2008-09-10 发布日期:2008-12-31
  • 通讯作者: 刘亚青 E-mail:zfflyq98@163.com

Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al

FU Yi-Zheng; LIU Ya-Qing; MEI Lin-Yu; LAN Yan-Hua   

  1. Research Center for Engineering Technology of Polymeric Composites of Shanxi Province, North University of China, Taiyuan 030051, P. R. China
  • Received:2008-06-06 Revised:2008-09-10 Published:2008-12-31
  • Contact: LIU Ya-Qing E-mail:zfflyq98@163.com

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摘要： 采用分子力学(MM)和分子动力学(MD)方法, 在250、300、350、400、450 K, 对固体推进剂端羟基聚丁二烯(HTPB)和铝晶胞不同晶面结构所组成的层模型在COMPASS力场下, 进行模拟计算, 求得结合能和静态力学性能(弹性系数、模量和泊松比). 模拟结果表明, 在400 K时HTPB与Al(011)面的结合能最大, 从综合力学性能优劣上看, 各个面从优到劣的排序为(011)>(221)>(001), HTPB与Al的结合能与力学性能具有对应关系, 结合能大的力学性能优异, 结合能小的力学性能较差.

关键词: 端羟基聚丁二烯, 分子动力学模拟, 力学性能, 高聚物

Abstract: The binding energies and mechanical properties of the interface layer constructed by hydroxy-terminated polybutadiene(HTPB) and different crystal faces (001, 011, 221) of Al at 250, 300, 350, 400, 450 K were simulated bymolecularmechanics (MM) andmolecular dynamics (MD)with COMPASS force field. The simulation results showed that the (011) surface had the greatest binding energy at 400 K. The order from superior to inferior of the mechanical properties is as follows: (011)>(221)>(001), and the higher the binding energy, the better the mechanical property.

Key words: Hydroxy-terminated polybutadiene, Molecular dynamics simulation, Mechanical property, Polymer