高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (3): 485.

• 论文 • 上一篇    下一篇

聚合物屈服中结构变化的计算机模拟

徐晨光, 梁太宁, 孙娟, 韩铭, 杨小震   

  1. 中国科学院化学研究所分子科学中心, 高分子物理与化学国家重点实验室, 北京 100080
  • 收稿日期:2002-02-20 出版日期:2003-03-24 发布日期:2003-03-24
  • 通讯作者: 杨小震(1947年出生),男,研究员,博士生导师,从事高分子的计算机模拟研究.E-mail:yangx@pplas.icas.ac.cn E-mail:yangx@pplas.icas.ac.cn
  • 基金资助:

    国家自然科学基金(批准号:20074041);“973”项目(批准号:G1999064800)资助

Computer Simulation on the Change of Polymer Structure During Yielding

XU Chen-Guang, LIANG Tai-Ning, SUN Juan, HAN Ming, YANG Xiao-Zhen   

  1. State Key Laboratory of Polymer Physics and Chemistry, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2002-02-20 Online:2003-03-24 Published:2003-03-24

PDF (PC)

被引次数

9

摘要： 用分子模拟方法对近来关于在屈服中是否存在结构改变的问题进行了考察.结果表明,在屈服附近键长与键角没有明显的变化,而且分子间相互作用主宰着屈服过程.研究发现,屈服过程中有一个“原子跳跃”的结构转变现象,即部分原子的位移超出所有原子平均位移的10倍以上.另外,高分子链间堆砌的复杂性引起屈服点附近的多重原子跳跃发生.用该结果可以较合理地解释高分子有一个宽的屈服峰.

关键词: 高分子形变, 屈服, 结构转变, 多重屈服

Abstract: Whether there is a structural change during yielding was studied by molecular modeling. The results indicate that bond length and bond angle change little while intermolecular interaction dominates the yielding process just as other studies showed. But a structural transition phenomenon called "atom jump" was found during the yielding. The displacements of some atoms exceed ten times of the average displacement of all atoms. In addition, the complexity of polymer chain packing induces the multiple atomic jumps around the yielding point, which can be used to explain properly why polymers have a broad yielding peak.

Key words: Polymer deformation, Yielding, Structural transition, Multiple yieldings

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