CFD-Based Computational Studies of Quantum Dot Size Control in Slug Flow Crystallizers: Handling Slug-to-Slug Variation,Industrial & Engineering Chemistry Research

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CFD-Based Computational Studies of Quantum Dot Size Control in Slug Flow Crystallizers: Handling Slug-to-Slug Variation
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2021-03-26 , DOI: 10.1021/acs.iecr.0c06323
Niranjan Sitapure _{1,

2} , Robert W. Epps ₃ , Milad Abolhasani ₃ , Joseph Sang-Il Kwon _{1,

2}

Affiliation

Recently, slug-flow crystallizers (SFCs) have been proposed for continuous manufacturing of colloidal quantum dots (QDs). Despite the intriguing advantages of SFCs for controlled manufacturing of QDs, it has been difficult to account for the wide crystal size distribution (CSD) caused by slug-to-slug (S2S) variation, and the absence of a modeling and control framework made it challenging to fine-tune the QD size distribution. In response, we developed a computational fluid dynamics (CFD) model to simulate the S2S variation in SFCs. The results from the CFD model were integrated with a slug crystallizer model, which can describe the effect of S2S heterogeneity on crystallization of QDs in SFCs. Specifically, the slug crystallizer model was constructed by combining a continuum model with a kinetic Monte Carlo model. Based on the proposed CFD-based multiscale model, an optimal operation problem was formulated to ensure a good set-point (QD size) tracking performance and a narrow CSD.

中文翻译：

弹丸流结晶器中基于CFD的量子点尺寸控制计算研究：处理弹丸到弹丸的变化

近来，已经提出了塞流结晶器（SFC）用于连续制造胶体量子点（QD）。尽管SFC在控制QD的制造中具有吸引人的优势，但很难解释由段塞到段塞（S2S）变异引起的宽晶体尺寸分布（CSD），并且缺乏建模和控制框架使其成为可能。难以调整QD尺寸分布。作为响应，我们开发了计算流体动力学（CFD）模型来模拟SFC中S2S的变化。CFD模型的结果与块状结晶器模型集成在一起，该模型可以描述S2S异质性对SFC中QD结晶的影响。具体而言，通过将连续体模型与动力学蒙特卡洛模型相组合来构造块状结晶器模型。

更新日期：2021-04-08

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