高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (8): 1556.

• 研究论文 • 上一篇    下一篇

聚甲基乙烯基醚的局部构象

曾希果, 陈琳, 杨小震   

  1. 中国科学院化学研究所, 高分子物理与化学国家重点实验室, 北京100080
  • 收稿日期:2004-08-05 出版日期:2005-08-10 发布日期:2005-08-10
  • 通讯作者: 杨小震(1947年出生),男,研究员,博士生导师,从事高分子计算机模拟研究.E-mail:yangx@iccas.ac.cn E-mail:yangx@iccas.ac.cn
  • 基金资助:

    国家自然科学基金(批准号:20474073);国家“八六三”计划项目(批准号:2002AA336120);国家“九七三”计划项目(批准号:2004CB720606)资助.

Local Conformations of Poly(vinyl methyl ether)

ZENG Xi-Guo, CHEN Lin, 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:2004-08-05 Online:2005-08-10 Published:2005-08-10

PDF (PC)

摘要： 采用低能构象方法和构象扫描方法,在Dreiding力场下,对含有3种不同侧基取向的PVME的全同二单元体和间同二单元体进行全松弛优化.通过统计平均得到PVME各种构象状态的几何参数和构象能.由统计平均的结果确立了包含侧基所有可能取向信息的PVME链的RIS模型,并利用MontCarlo方法计算了PVME链的特征比,结合实验数据讨论了侧基取向行为的影响.

关键词: 聚甲基乙烯基醚, 侧基取向, 构象能, 特征比

Abstract: A full-relaxation optimization of molecular structure and the Dreiding Ⅱ force field are employed to obtain the geometry parameters and the conformational energies of meso and racemic dyad of poly(vinyl methyl ether)(PVME). It is found in this study that three different side-group orientations result in different energetic contour maps. A reasonable RIS model of PVME has thus been built up based on the statistical average of the energies from the three different orientation models. The characteristic ratio of PVME calculated was found to be agreement with the experiment result. Therefore, considering the orientation of side-group allows us to satisfactorily reproduce the experimental dimensions of random PVME chain.

Key words: Poly(vinyl methyl ether), Side-group orientation, Conformational energy, Characteristic ratio

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