高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (11): 2172.

• 研究论文 • 上一篇    下一篇

高分子链形状与尺寸关联的Monte Carlo模拟

钱昌吉1,2, 罗孟波2, 许健民2   

  1. 1. 温州大学物理系, 温州325027;
    2. 浙江大学物理系, 杭州310027
  • 收稿日期:2001-08-30 出版日期:2002-11-24 发布日期:2002-11-24
  • 通讯作者: 钱昌吉(1957年出生),男,副教授,主要从事凝聚态物理研究.E-mail:rand@mai.lwzptt.z.jcn E-mail:rand@mai.lwzptt.z.jcn
  • 基金资助:

    浙江省自然科学基金(批准号:100035)资助

Monte Carlo Simulation on the Correlations Between Shape and Size of Polymer Chains

QIAN Chang-Ji1,2, LUO Meng-Bo2, XU Jian-Min2   

  1. 1. Department of Physics, Wenzhou University, Wenzhou 325027, China;
    2. Department of Physics, Zhejiang University, Hangzhou 310027, China
  • Received:2001-08-30 Online:2002-11-24 Published:2002-11-24

摘要: 运用MonteCarlo方法对线型高分子链格点模型的构型进行了模拟,研究了构型的尺寸(采用平方末端距R2,平方回转半径S2来表征)和形状(由非球形因子A表征)之间的关联.对任何长度的高分子链,其关联系数CA,R2和CA,S2均为正值,表明高分子链的形状与尺寸之间存在正关联,即尺寸小的构型其非球形因子A一般也小,反之尺寸大的构型其非球形因子A一般也大.关联系数CA,R2和CA,S2均随链长的增大而减小,近似地与链长的倒数(n-1)成正比.研究还表明,关联系数的极限值(链长n很大时)与格点的类型无关,与链样本产生的方式也无关,但与链是否考虑排斥体积有关,考虑了排斥体积后,关联系数增大.

关键词: 高分子链, Monte Carlo模拟, 关联系数

Abstract: The configurations of linear lattice polymer chain model were simulated by using Monte Carlo method. The correlation between chain size(measured by the square end-to-end distance R2 and the square radius of gyration S2) and shape(measured by the asphericity parameter A) was studied. A positive correlation is found for any chain length, indicating that a chain configuration of small size is usually more spherical than that of a large one, vice versa. The correlation coefficients CA,R2 and CA,S2 decrease with the increase of chain length, approximately in proportional to the reciprocal of chain length n-1. The results show that the limits of CA,R2 and CA,S2 at a large chain length are independent of the lattice model and chain sampling method, but they become large when the excluded volume among chain segments is considered.

Key words: Polymer chain, Monte Carlo simulation, Correlation coefficient

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