Dynamic Monte Carlo Simulation for Chain‐Shuttling Polymerization of Olefin Block Copolymers in Continuous Stirred‐Tank Reactor,Macromolecular Reaction Engineering

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Dynamic Monte Carlo Simulation for Chain‐Shuttling Polymerization of Olefin Block Copolymers in Continuous Stirred‐Tank Reactor
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2020-08-18 , DOI: 10.1002/mren.202000030
Tiprawee Tongtummachat ₁ , Rungrueng Ma‐In ₂ , Siripon Anantawaraskul _{2,

3} , João B. P. Soares ₄

Affiliation

A dynamic Monte Carlo model coupling with residence time distribution is developed to simulate chain microstructures of olefin block copolymers (OBCs) produced with the chain‐shuttling polymerization in a continuous stirred‐tank reactor (CSTR). The simulated results provide information on how polymer chain microstructures (i.e., average molecular weight, average comonomer content, and microstructural distributions) evolve in a CSTR system and show a good agreement with previously reported theoretical and experimental results. The model is also used to investigate effect of reaction conditions (i.e., catalyst feed compositions, monomer feed compositions, and mean residence time) on time evolution of OBC chain microstructures.

中文翻译：

连续搅拌釜反应器中烯烃嵌段共聚物的链节聚合的动态蒙特卡洛模拟

建立了具有停留时间分布的动态蒙特卡洛模型，以模拟在连续搅拌釜反应器（CSTR）中通过链穿梭聚合产生的烯烃嵌段共聚物（OBC）的链微结构。模拟结果提供了有关CSTR系统中聚合物链微结构（即平均分子量，平均共聚单体含量和微结构分布）如何演变的信息，并与先前报道的理论和实验结果很好地吻合。该模型还用于研究反应条件（即催化剂进料组成，单体进料组成和平均停留时间）对OBC链微结构时间演变的影响。

更新日期：2020-08-18

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