Multiscale Modeling of Mixing Behavior in a 3D Atom Transfer Radical Copolymerization Stirred‐Tank Reactor

• Published in: Macromolecular reaction engineering 2017-04, Vol.11 (2), p.1600022-n/a
• Main Authors: Xie, Le, Zhu, Li‐Tao, Luo, Zheng‐Hong, Jiang, Chong‐Wen
• Format: Article
• Language: English
• Subjects: ATRcoP; CFD; mathematical modeling; mixing; stirred‐tank reactor
• ISSN: 1862-832X; 1862-8338
• DOI: 10.1002/mren.201600022

Multiscale mixing phenomena in stirred‐tank polymerization reactors are mainly caused by stir agitation, which performs a key function in macroscopic and microscopic flow fields. Both macroscopic and microscopic flow fields interact with each other and significantly affect the microstructure and product distribution of the resultant polymers. In this work, a computational fluid dynamics model combining the moment method used in the polymerization engineering field is implemented and validated using open data. Multiscale properties are characterized in terms of macroscopic mixing fields and the polymer microscopic structure of the atom transfer radical copolymerization system of methyl methacrylate and 2‐(trimethylsilyl) ethyl methacrylate. Agitation in a 3D stirred tank is also thoroughly studied by using the multiple reference frame approach, and the effects of several important para­meters, such as impeller speed, impeller types, and feeding position, on the macroscopic and microscopic flow fields are investigated on the basis of the validated model. Interdependent relationships among agitation, multiscale flow fields, and polymerization are described clearly. The results highlight the function of stirring and provide useful guidelines for the scale‐up of stirred‐tank polymerization reactors. A computational fluid dynamics model combining the moment method used in the polymerization engineering field is implemented and validated using open data. Multiscale properties are characterized in terms of macroscopic mixing fields and the poly­mer microscopic structure. The simulated results highlight the function of stirring and provide useful guidelines for the scale‐up of stirred‐tank polym­erization reactors.