Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study

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 chan...

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Bibliographic Details
Published in:Macromolecules 2017-09, Vol.50 (17), p.6482-6488
Main Authors: Xue, Yao-Hong, Quan, Wei, Liu, Xiao-Li, Han, Cheng, Li, Hua, Liu, Hong
Format: Article
Language:English
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Summary: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.
ISSN:0024-9297
1520-5835
DOI:10.1021/acs.macromol.7b01753