scholarly journals Modeling and Simulation of Reaction Environment in Photoredox Catalysis: A Critical Review

2022 ◽  
Vol 3 ◽  
Gabriela Xavier de Oliveira ◽  
Jéssica Oliveira de Brito Lira ◽  
Humberto Gracher Riella ◽  
Cíntia Soares ◽  
Natan Padoin

From the pharmaceutical industry’s point of view, photoredox catalysis has emerged as a powerful tool in the field of the synthesis of added-value compounds. With this method, it is possible to excite the catalyst by the action of light, allowing electron transfer processes to occur and, consequently, oxidation and reduction reactions. Thus, in association with photoredox catalysis, microreactor technology and continuous flow chemistry also play an important role in the development of organic synthesis processes, as this technology offers high yields, high selectivity and reduced side reactions. However, there is a lack of a more detailed understanding of the photoredox catalysis process, and computational tools based on computational fluid dynamics (CFD) can be used to deal with this and boost to reach higher levels of accuracy to continue innovating in this area. In this review, a comprehensive overview of the fundamentals of photoredox catalysis is provided, including the application of this technology for the synthesis of added-value chemicals in microreactors. Moreover, the advantages of the continuous flow system in comparison with batch systems are pointed out. It was also demonstrated how modeling and simulation using computational fluid dynamics (CFD) can be critical for the design and optimization of microreactors applied to photoredox catalysis, so as to better understand the reagent interactions and the influence of light in the reaction medium. Finally, a discussion about the future prospects of photoredox reactions considering the complexity of the process is presented.

2004 ◽  
Vol 126 (2) ◽  
pp. 180-187 ◽  
Xinwei Song ◽  
Houston G. Wood ◽  
Don Olsen

The continuous flow ventricular assist device (VAD) is a miniature centrifugal pump, fully suspended by magnetic bearings, which is being developed for implantation in humans. The CF4 model is the first actual prototype of the final design product. The overall performances of blood flow in CF4 have been simulated using computational fluid dynamics (CFD) software: CFX, which is commercially available from ANSYS Inc. The flow regions modeled in CF4 include the inlet elbow, the five-blade impeller, the clearance gap below the impeller, and the exit volute. According to different needs from patients, a wide range of flow rates and revolutions per minute (RPM) have been studied. The flow rate-pressure curves are given. The streamlines in the flow field are drawn to detect stagnation points and vortices that could lead to thrombosis. The stress is calculated in the fluid field to estimate potential hemolysis. The stress is elevated to the decreased size of the blood flow paths through the smaller pump, but is still within the safe range. The thermal study on the pump, the blood and the surrounding tissue shows the temperature rise due to magnetoelectric heat sources and thermal dissipation is insignificant. CFD simulation proved valuable to demonstrate and to improve the performance of fluid flow in the design of a small size pump.

2009 ◽  
Vol 113 (1148) ◽  
pp. 619-632 ◽  
J. S. Shang

Abstract A brief narration on significant accomplishments in computational fluid dynamics (CFD) for basic research and aerospace application is attempted to highlight the outstanding achievements by scientists and engineers of this discipline. To traverse such a vast domain, numerous and excellent contributions to CFD will be unintentionally overlooked by the author’s limited exposure. Nevertheless it is an ardent hope that the present abridged literature review will aid to reaffirm excellence in research and to identify knowledge shortfalls both in aerodynamics and its modeling and simulation capability. The future modeling and simulation technology needs, as well as potential and fertile research areas, are humbly put forth for consideration.

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