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首页> 外文期刊>Macromolecular theory and simulations >Kinetic modeling as a tool to understand and improve the nitroxide mediated polymerization of styrene
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Kinetic modeling as a tool to understand and improve the nitroxide mediated polymerization of styrene

机译：动力学建模作为了解和改善硝基氧介导的苯乙烯聚合的工具

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摘要

Kinetic modeling is used to obtain insight in the complex interplay between reaction rates and obtained polymer properties in the SG1 and the TEMPO mediated bulk polymerization of styrene at 396 K. The increase of the viscosity during NMP is accounted for. At higher targeted chain lengths, chain transfer to dimer and transfer from nitroxide to dimer are shown to cause the experimentally observed reduced control over the average polymer properties and to result in a clear fronting of the polymer chain length distribution. The potential of kinetic modeling to design tailor-made synthesis strategies is illustrated. Simulations indicate that careful control of the polymerization conditions allows to obtain an important improvement of the polymer properties. The approach is also applicable for NMP mediated by other alkoxyamines/ nitroxides and allows to expand the application range of NMP for styrene polymerization in particular to synthesize complex polymer architectures by assembly of functionalized polymers. Detailed kinetic simulations, systematically accounting for diffusional limitations, for SG1 and TEMPO mediated bulk polymerization of styrene reveal the importance of transfer reactions on the polymer properties. Simulations indicate that careful control of the polymerization conditions can succeed in suppressing transfer reactions and allows obtaining an important improvement of average chain length, polydispersity index, and end-group functionality.
机译：使用动力学模型来了解SG1和TEMPO介导的苯乙烯在396 K时本体中的反应速率与获得的聚合物性能之间的复杂相互作用，这是NMP期间粘度增加的原因。在较高的目标链长下，显示出链转移至二聚体和氮氧化物转移至二聚体导致实验观察到的对平均聚合物性能的控制降低，并导致聚合物链长分布的清晰前沿。说明了动力学建模设计量身定制的合成策略的潜力。模拟表明，仔细控制聚合条件可以使聚合物性能得到重要的改善。该方法还适用于由其他烷氧基胺/氮氧化物介导的NMP，并且允许扩大NMP在苯乙烯聚合中的应用范围，特别是通过组装官能化的聚合物来合成复杂的聚合物结构。 SG1和TEMPO介导的苯乙烯本体聚合的详细动力学模拟（系统地解决了扩散限制）揭示了转移反应对聚合物性能的重要性。模拟表明，对聚合条件的仔细控制可以成功地抑制转移反应，并使平均链长，多分散指数和端基官能度得到重要改善。

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