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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (13): 1231-1235. 上一篇    下一篇

研究论文

基于格子链的缩聚反应的动态Monte Carlo模拟

吕文琦，丁建东*   

  1. (聚合物分子工程教育部重点实验室 复旦大学高分子科学系 上海 200433)
  • 投稿日期:2004-08-31 修回日期:2005-03-21 发布日期:2010-12-10
  • 通讯作者: 丁建东

Lattice Chain Dynamic Monte Carlo Simulation of Polycondensation Kinetics

LÜ Wen-Qi, DING Jian-Dong*   

  1. (Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science,
    Fudan University, Shanghai 200433)
  • Received:2004-08-31 Revised:2005-03-21 Published:2010-12-10
  • Contact: DING Jian-Dong

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被引次数

12 | 1

采用描述自回避格子链的键长涨落模型, 以动态Monte Carlo方法对AB型单体的线型缩聚反应动力学过程进行了模拟. 通过该方法可以得到反应过程中链的瞬时构象, 还可以得到反应程度、聚合度、分子量分布及其随时间的演化. 模拟得到了合理的结果, 同时验证了无规线团尺寸与平均链长的标度关系, 表明该方法用于研究逐步聚合反应过程是可行的, 并且与一般的研究聚合反应的Monte Carlo方法相比, 还能够同时得到构象等空间信息. 还比较了不同大小的模拟体系所得到的分子量和多分散系数的异同, 讨论了有限元胞效应.

关键词: 缩聚反应, 动态Monte Carlo方法, 格子链, 大分子链构象, 有限元胞效应

The polycondensation of linear polymers, based on type AB monomers, was simulated using the dynamic Monte Carlo method with the bond-fluctuation lattice model. Besides chain configurations, the conventional parameters such as the extent of reaction, degree of polymerization, molecular weight distribution and their evolution with reaction time can be obtained via statistics. The scaling law of the coil size versus chain length during polymerization has also been confirmed. This method is proved to be practical to perform simulation of polymerization kinetics with the advantage that the spatial information such as configuration of self-avoiding chains during polymerization can be obtained. Finite size effect has been further examined and discussed.

Key words: polycondensation, dynamic Monte Carlo simulation, lattice chain, chain configuration, finite size effect