Molecular simulation of diffusion-controlled kinetics in stepwise polymerization

POLYMER

卷:97

Article

Liu, Jing¹  Ma, Yu¹  Wu, Rongliang¹  Yu, Muhuo¹ 

[1] Donghua Univ, Coll Mat Sci & Engn, State Key Lab Modificat Chem Fibers & Polymer Mat, Shanghai 201620, Peoples R China

关键词: Reaction kinetics;    Stepwise polymerization;    Diffusion;    Scaling analysis;    Molecular simulation;   

DOI  :  10.1016/j.polymer.2016.05.050

来源: Elsevier

【 摘 要 】

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. (C) 2016 Elsevier Ltd. All rights reserved.

【 授权许可】

Free