1. Surface-Initiated Polymerization with an Initiator Gradient: A Monte Carlo Simulation.
- Author
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Huang, Zhining, Gu, Caixia, Li, Jiahao, Xiang, Peng, Liao, Yanda, Jiang, Bang-Ping, Ji, Shichen, and Shen, Xing-Can
- Subjects
MONTE Carlo method ,POLYMERS ,POLYMERIZATION ,POLYDISPERSE polymers ,UNIFORM spaces ,STOCHASTIC models ,MOLECULAR weights - Abstract
Due to the difficulty of accurately characterizing properties such as the molecular weight (M
n ) and grafting density (σ) 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 σ slows down the polymerization process, resulting in polymers with lower molecular weight and larger dispersity (Đ) for a given reaction time. In SIPs with an initiator gradient, we observed that the properties of the polymers are position-dependent, with lower Mn and larger Đ in regions of higher σ, indicating the non-uniform properties of polymers in GBs. The results reveal a significant deviation in the scaling behavior of brush height with σ compared to experimental data and theoretical predictions, and this deviation is attributed to the non-uniform Mn and Đ. [ABSTRACT FROM AUTHOR]- Published
- 2024
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