writer：Xingchan Du, Jie Cui, Yuanyuan Han, Fushi Li, Hongwen Liang, Jing Jin, Wei Jiang
keywords：单体纯度, AA-BB缩聚, Monte Carlo模拟, 聚合度, 分子量分布
source：期刊
specific source：Polymer Bulletin, 2024, 81(7), 6423-6436
Issue time：2024年

摘要：单体中杂质的存在是聚合中不可避免的问题，会影响聚合反应和所得聚合物。然而，通过实验方法定量研究这种影响较为困难。本文采用Monte Carlo模拟研究了AA单体中两种杂质，即无反应基团的CC杂质和含一个可与BB单体反应的A基团的AC杂质，对AA-BB缩聚反应的影响。模拟结果表明，AA单体中两种杂质的存在降低了所得聚合物的聚合度（DP）并延长了聚合时间。当反应程度达到0.995时，0.5%杂质的存在可使DP降低33%；对于CC和AC两种杂质，含量从0增加到1%时分子量降低一半。此外，模拟结果表明杂质可影响分子量分布（MWD）和聚合速率：MWD峰向较低聚合度移动并变窄，聚合速率随杂质含量增加而显著降低。

Abstract：The existence of impurities in monomers is an inescapable problem in polymerization, which influences the polymerization reaction and resulting polymers. However, it is difficult to study this influence by experimental method quantitatively. In this work, the effects of two kinds of impurities in AA monomer, i.e., CC impurity without a reactive group and AC impurity with one group (A) that can react with BB monomer on AA-BB polycondensation are studied by using Monte Carlo simulation. The simulation results show that the existence of the two impurities in AA monomer reduces the degree of polymerization (DP) of the resulting polymers and prolongs polymerization time. The existence of 0.5% impurity can lead to a 33% decrease in DP, and the molecular weight reduces by half if the content increases from 0 to 1% for both CC and AC impurities when the extent of reaction reaches 0.995. Moreover, the simulation results indicate that impurities can affect the molecular weight distribution (MWD) and the polymerization rate. The peak of MWD shifts to a lower degree of polymerization and becomes narrow, and the polymerization rate decreases considerably with increasing impurity content.

论文链接：https://doi.org/10.1007/s00289-023-05015-w