Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study
Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study
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表面引发聚合中接枝聚合物性能对引发剂位点分布的依赖性：计算机模拟研究
DOI：
10.1021/acs.macromol.7b01753
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发表时间：
2017
期刊：
影响因子：
5.5
通讯作者：
Liu Hong
中科院分区：
文献类型：
--
作者：
Xue Yao-Hong;Quan Wei;Han Cheng;Li Hua;Liu Xiao-Li;Liu Hong
通过与随机聚合模型相结合的分子动力学模拟，我们发现在表面引发聚合过程中，高分子链的多分散性与引发剂位置分布的异质性有一定的依赖关系。与均相引发剂相比，引发剂的非均质性将导致质量分布的变化和多分散指数(PDI)的不可控性。我们发现聚合物链PDI随非均质参数和引发剂密度的变化呈线性主曲线变化，这实际上揭示了聚合物PDI与相邻链间自由空间的定量依赖关系。这一研究有助于更好地理解和预测表面引发聚合接枝材料中的链状多分散性。
By molecular dynamics simulations coupled with the stochastic polymerization model, we show a certain dependence of the polymer chain polydispersity on the heterogeneity of the initiator sites distribution during surface-initiated polymerization. The heterogeneity of the initiators will lead to change of the mass distribution and the uncontrollability of polydispersity index (PDI) as compared to the homogeneous counterpart. We find a linear master curve of the polymer chain PDI on the interplay of heterogeneity parameter and initiator density, which actually reveals a quantitative dependence of polymer PDI on the free space between neighboring chains. This study helps to better understand and predict the chain polydispersity in the grafted materials via the surface-initiated polymerization.