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首页> 外文期刊>Macromolecular reaction engineering >Mathematical Modeling of the Microstructure of Poly(propylene) Made with Ziegler-Natta Catalysts in the Presence of Electron Donors
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Mathematical Modeling of the Microstructure of Poly(propylene) Made with Ziegler-Natta Catalysts in the Presence of Electron Donors

机译：电子给体存在下用齐格勒-纳塔催化剂制备的聚丙烯的微观结构的数学模型

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摘要

Two different modeling techniques, the method of moments and Monte Carlo simulation, were compared for propylene polymerization with coordination catalysts including a new mechanistic step, site transformation by electron donors. We used the models to show how the molecular weight and tacticity distributions of several poly(propylene) chain populations were affected by changing the concentration of hydrogen, electron donor, and propylene in the reactor, under steady-state or dynamic operating conditions. The Monte Carlo simulation describes the molecular weight and tacticity distributions for the whole polymer and chain populations with distinct microstructural characteristics. We have also applied the Monte Carlo model to simulate the pentad sequence distributions and its equivalent ~(13)C NMR spectra.
机译：比较了两种不同的建模技术，即矩量法和蒙特卡罗模拟，用于配位催化剂进行的丙烯聚合，包括一个新的机理步骤，即电子给体的位点转化。我们使用这些模型显示了在稳态或动态运行条件下，通过改变反应器中氢，电子给体和丙烯的浓度，如何影响几个聚（丙烯）链种群的分子量和立构规整度分布。蒙特卡洛模拟描述了具有明显微结构特征的整个聚合物和链族的分子量和立构规整度分布。我们还应用了蒙特卡洛模型来模拟五单元组序列分布及其等效的〜（13）C NMR光谱。

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