Multiscale modeling and optimal operation of millifluidic synthesis of perovskite quantum dots: Towards size-controlled continuous manufacturing

Sitapure, Niranjan; Epps, Robert W.; Abolhasani, Milad; Kwon, Joseph

doi:10.1016/j.cej.2020.127905

Cited by 32 publications

(29 citation statements)

References 58 publications

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“…This event is described by the rate of attachment of unit cells, r a , in the kMC model developed in our previous work. 39 Simultaneously, the oleic acid ligands present in the solution phase start attaching to the crystal surface. This is a peculiar behavior of CsPbX 3 (X = Cl, Br, I) crystal systems, thereby making it important to consider the rate of ligand attachment, r lig .…”

Section: ■ Introductionmentioning

confidence: 99%

CFD-Based Computational Studies of Quantum Dot Size Control in Slug Flow Crystallizers: Handling Slug-to-Slug Variation

Sitapure

Epps²,

Abolhasani³

et al. 2021

Ind. Eng. Chem. Res.

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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.

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Section: ■ Introductionmentioning

confidence: 99%

CFD-Based Computational Studies of Quantum Dot Size Control in Slug Flow Crystallizers: Handling Slug-to-Slug Variation

Sitapure

Epps²,

Abolhasani³

et al. 2021

Ind. Eng. Chem. Res.

Self Cite

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“…However, these studies have a crucial limitation; specifically, only the evolution of macroscopic properties (i.e., temperature and concentration of components in wood chip and liquor phases) is studied without considering the microscopic properties of fibers (i.e., pore size, porosity, cell wall thickness [CWT], and fiber length), which directly influence the delignification rate in pulp digesters 17 and physical properties of paper products such as density, strength, and absorbability 18,19 . To handle this limitation, Choi and Kwon 20 developed a multiscale modeling framework for pulp digesters that combines a kinetic Monte Carlo (kMC) model 21–24 with the extended Purdue model, 25 which is the most commonly used macroscopic model for pulp digesters, to describe the evolution of microscopic attributes of fibers as well as that of macroscopic phenomena during pulping. Based on this multiscale modeling framework, Choi and Kwon 26 developed a multiscale model that tracks the CWT value of fibers and considers the fiber collapse phenomenon.…”

Section: Introductionmentioning

confidence: 99%

Application of offset‐free Koopman‐based model predictive control to a batch pulp digester

2021

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This work presents the application of a Koopman operator approach to a batch pulp digester. To manufacture paper products with desired properties, it is essential to consider both macroscopic and microscopic attributes of pulp. However, the complexity of multiscale dynamics of pulping processes hinders proper control system design. Therefore, we utilize extended dynamic mode decomposition (EDMD), which is based on Koopman operator theory, to derive a global linear representation of a pulp digester. Then, we design an offset‐free Koopman‐based model predictive control (KMPC) system to regulate the Kappa number and cell wall thickness (CWT) of fibers at a batch pulp digester while compensating for the influence of plant‐model mismatch and disturbance during operation. The numerical experiments demonstrate that the linear state‐space model, obtained via EDMD, properly predicts the behavior of a batch pulp digester, and the designed offset‐free KMPC system successfully drives the Kappa number and CWT to set‐point values.

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“…As a powerful process intensification platform, microreactor technology has undergone rapid development and has widespread utilization in both academia and industry due to its advantages such as high mixing efficiency, fast heat and mass transfer rates, and ensured process safety. − Employing microreactors for fast and exothermic reaction processes (e.g., oxidation, nitration, and sulfonation) will enhance the process efficiency and safety. − In our previous study, a continuous-flow capillary microreactor system was developed to synthesize AA and a high yield of AA (90%) was obtained at a residence time of only 6 s and 85 °C using 55 wt % nitric acid . In addition, we studied the effects of operational parameters on the yield of each dicarboxylic acid (AA, GA, and SA) and gas products and proposed a power-law kinetic model based on the experimental results under the operating conditions similar to the industrial process.…”

Section: Introductionmentioning

confidence: 99%

Two-Stage Temperature Control for the Synthesis of Adipic Acid through K/A Oil Oxidation in a Microreactor System

Liu

Dou

et al. 2021

Ind. Eng. Chem. Res.

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Aiming to further increase the yield of adipic acid (AA) through the oxidation of K/A oil (i.e., the mixture of cyclohexanol and cyclohexanone) by nitric acid, a two-stage temperature control strategy was employed using a capillary microreactor system. The primary intermediate in this oxidation process was determined as 6hydroxyimino-6-nitrohexanoic acid (AMNA), which was beneficial for both reaction mechanism characterization and process optimization. The oxidation process could be divided into two stages according to the reaction phenomena observed using a high-speed camera, that is, the K/A oil conversion and the gas production. Effects of the temperature combination for the low-temperature stage (LTS) and high-temperature stage (HTS) and the capillary length on the yield of AA, the relative concentration of AMNA, and the gas composition were investigated systematically to obtain optimal reaction conditions. Notably, a high yield of AA (i.e., 93%) was achieved just in a 10 m-long capillary microreactor by 50 wt % nitric acid using an optimal temperature strategy (i.e., 45 °C in LTS and 85 °C in HTS) with 40% less gas production than the single-stage temperature control process. Moreover, the AA yield of 97% with 10% lower specific nitric acid consumption could be achieved with the combined application of a microreactor and 5 min of aging operation, which was 4% higher compared with the yield obtained in CSTR .

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Multiscale modeling and optimal operation of millifluidic synthesis of perovskite quantum dots: Towards size-controlled continuous manufacturing

Cited by 32 publications

References 58 publications

CFD-Based Computational Studies of Quantum Dot Size Control in Slug Flow Crystallizers: Handling Slug-to-Slug Variation

CFD-Based Computational Studies of Quantum Dot Size Control in Slug Flow Crystallizers: Handling Slug-to-Slug Variation

Application of offset‐free Koopman‐based model predictive control to a batch pulp digester

Two-Stage Temperature Control for the Synthesis of Adipic Acid through K/A Oil Oxidation in a Microreactor System

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