Huang Zhining, Gu Caixia, Li Jiahao, Xiang Peng, Liao Yanda, Jiang Bang-Ping, Ji Shichen, Shen Xing-Can
State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources, Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources, Ministry of Education of China, Collaborative Innovation Center for Guangxi Ethnic Medicine, School of Chemistry and Pharmaceutical Sciences, Guangxi Normal University, Guilin 541004, China.
School of Computer Science and Engineering & School of Software, Guangxi Normal University, Guilin 541004, China.
Polymers (Basel). 2024 Apr 25;16(9):1203. doi: 10.3390/polym16091203.
Due to the difficulty of accurately characterizing properties such as the molecular weight () and grafting density () of gradient brushes (GBs), these properties are traditionally assumed to be uniform in space to simplify analysis. Applying a stochastic reaction model (SRM) developed for heterogeneous polymerizations, we explored surface-initiated polymerizations (SIPs) with initiator gradients in lattice Monte Carlo simulations to examine this assumption. An initial exploration of SIPs with 'homogeneously' distributed initiators revealed that increasing slows down the polymerization process, resulting in polymers with lower molecular weight and larger dispersity () for a given reaction time. In SIPs with an initiator gradient, we observed that the properties of the polymers are position-dependent, with lower and larger in regions of higher , indicating the non-uniform properties of polymers in GBs. The results reveal a significant deviation in the scaling behavior of brush height with compared to experimental data and theoretical predictions, and this deviation is attributed to the non-uniform and .
由于难以准确表征梯度刷（GBs）的诸如分子量（）和接枝密度（）等性质，传统上假定这些性质在空间上是均匀的，以简化分析。应用为非均相聚合开发的随机反应模型（SRM），我们在晶格蒙特卡罗模拟中探索了具有引发剂梯度的表面引发聚合（SIPs），以检验这一假设。对具有“均匀”分布引发剂的SIPs的初步探索表明，增加会减缓聚合过程，导致在给定反应时间内聚合物的分子量较低且分散度（）较大。在具有引发剂梯度的SIPs中，我们观察到聚合物的性质与位置有关，在较高的区域中较低且较大，这表明GBs中聚合物的性质不均匀。结果表明，与实验数据和理论预测相比，刷高与的标度行为存在显著偏差，并且这种偏差归因于不均匀的和。
