Molecular simulation of diffusion-controlled kinetics in stepwise polymerization

作者：Liu, Jing; Ma, Yu^*; Wu, Rongliang; Yu, Muhuo^*

来源：Polymer, 2016, 97: 335-345.

DOI：10.1016/j.polymer.2016.05.050

• Reaction kinetics
• Stepwise polymerization
• Diffusion
• Scaling analysis
• Molecular simulation

The kinetics of stepwise polymerization in the diffusion-controlled regime was investigated using dynamic Monte Carlo simulation and scaling analysis. In analogy to Flory's expression, a concise expression of reaction kinetics in diffusion controlled regime was proposed, where the number average degree of polymerization was related to the initial concentration and reaction time through a power law dependence. In addition, the transition of kinetics from the classical reaction-controlled to diffusion-controlled regime was predicted and examined via simulation. The results provided a good description of kinetics for the late stage of stepwise polymerizations, and demonstrated good agreements with the various experiments.

• 单位
  东华大学