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Open AccessArticle

Optimization of Reaction Selectivity Using CFD-Based Compartmental Modeling and Surrogate-Based Optimization

Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, 98 Brett Road, Piscataway, NJ 08854, USA
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Processes 2019, 7(1), 9; https://doi.org/10.3390/pr7010009
Received: 19 November 2018 / Revised: 13 December 2018 / Accepted: 24 December 2018 / Published: 29 December 2018
(This article belongs to the Special Issue Process Design, Integration, and Intensification)
Mixing is considered as a critical process parameter (CPP) during process development due to its significant influence on reaction selectivity and process safety. Nevertheless, mixing issues are difficult to identify and solve owing to their complexity and dependence on knowledge of kinetics and hydrodynamics. In this paper, we proposed an optimization methodology using Computational Fluid Dynamics (CFD) based compartmental modelling to improve mixing and reaction selectivity. More importantly, we have demonstrated that through the implementation of surrogate-based optimization, the proposed methodology can be used as a computationally non-intensive way for rapid process development of reaction unit operations. For illustration purpose, reaction selectivity of a process with Bourne competitive reaction network is discussed. Results demonstrate that we can improve reaction selectivity by dynamically controlling rates and locations of feeding in the reactor. The proposed methodology incorporates mechanistic understanding of the reaction kinetics together with an efficient optimization algorithm to determine the optimal process operation and thus can serve as a tool for quality-by-design (QbD) during product development stage. View Full-Text
Keywords: mixing; CFD-simulation; surrogate-based optimization; compartmental modeling; competing reaction system; optimization; model order reduction mixing; CFD-simulation; surrogate-based optimization; compartmental modeling; competing reaction system; optimization; model order reduction
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Yang, S.; Kiang, S.; Farzan, P.; Ierapetritou, M. Optimization of Reaction Selectivity Using CFD-Based Compartmental Modeling and Surrogate-Based Optimization. Processes 2019, 7, 9.

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