Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (13): 1231-1235. Previous Articles     Next Articles

Original Articles

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

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