Mechanistic modeling and validation of multi-scale flow systems for process intensification
Creators: name: Kritikos, Athanasios
Publisher: name: No Publisher Supplied
Year: 2023

description: Process intensification in continuous flow systems is becoming increasingly popular due to itsnumerous benefits, including improved efficiency, scalability, and cost-effectiveness. This doctorate work focuses on the development and validation of multiscale mechanistic models for process intensification. The objective is to investigate and enhance various systems like static mixers, adsorption columns, chromatography columns, and reaction processes. The development of a mathematical model using Computational Fluid Dynamics (CFD) to investigate the mixing performance of a chaotic SMX static mixer in the laminar regime is the first topic of the dissertation. The radial mixing and residence time distribution (RTD) profiles in a front-injected tubular mixer for imatinib is analyzed. Operative diagrams were developed to predict the mixer behavior. At low Reynolds numbers, the results demonstrated that the mixer can efficiently meet the reduced axial mixing requirements. The second part examines the inverse method for determining the isotherm constants for the adsorption isotherms of hydroxylamine and isobutyrate products on an isocratic acetonitrile and formic acid aqueous stationary phase. A theoretical and experimental analysis of the relationship between significant experimental parameters is and their effects on the chromatographic separation, has been performed. This research is significant because it provides a greater understanding of the adsorption isotherms of these essential pharmaceutical products, which can be used to optimize the design and operation of continuous flow systems for chromatography and adsorption processes. The effects of column geometry and operating conditions on the performance of chromatographic separation were studied. The third subject is the adsorption of 5-hydroxymethylfurfural (5-HMF) from the fructose dehydration reaction mixture on micropacked bed reactors. To analyze the effects of the microreactor operating conditions and the optimal adsorbent materials for the isolation of 5-HMF, a 3D porous zone model is developed. The validated CFD model can evaluate, predict, and optimize the adsorption process between black carbon and HMF. This research has significant implications for the development of efficient and sustainable chemical processes capable of producing high-value products with enhanced purity and yield. The fourth chapter topic of the dissertation discusses an in-situ Raman spectroscopic kinetic analysis of the glucose mutarotation reaction and the effect of metal chlorides on the ease of ring opening. This study is significant because it elucidates the reaction kinetics of the glucose mutarotation reaction and the effect of metal chlorides on this process. This dissertation makes a substantial contribution to the field of process intensification by providing mechanistic models that can be used to optimize the design and operation of various continuous flow systems. The findings of this dissertation have significant applications in the pharmaceutical and the sustainable chemical industries. The creation of more efficient and sustainable processes for the manufacturing of high-value products with enhanced purity and yield is promoted.