(584bb) Bridging Experimental Validation and CFD Modeling for Reactor Scale-up

The successful scale-up of chemical reactors remains a critical challenge in chemical engineering, where the prediction of reactor performance relies on the development and validation of kinetic models. Our study exhibits a comprehensive review of the experimental and mathematical modelling approaches for validating kinetic models and explores the role of Computational Fluid Dynamics (CFD) in reactor scale-up using available literature published over the past 25 years.

The present review covers chemical kinetics basics like rate laws, reaction order, and reactor types like batch, continuous stirred tank (CSTR), fluidized bed (FBR), and plug flow reactors. To demonstrate their role in reactor design and optimisation, empirical and mechanistic kinetic modelling approaches are presented. Discussion of mathematical system identification obtained from experimental data includes model development, parameter estimation, and sensitivity analysis. To ensure model robustness and predictive accuracy, structural and numerical identifiability are examined.

The recent advances in CFD for reactor scale-up have improved significantly the simulation of hydrodynamics characteristics in chemical reactors by providing crucial information regarding flow patterns, geometry, turbulence modelling, mixing configuration (use of different impeller designs) and residence time distributions, among others. CFD tools enhance and contribute to reactor design and overall process efficiency, ensure uniform distribution of reactants, as well as understand the scale-up impact of operating conditions and prevent or mitigate potential risks.

The aim of this comprehensive review is to present and discuss the existing published findings, ongoing research, as well as highlighting and identifying key research gaps and future directions for recommending potential solutions that could lead to substantial innovations and improvement in the fields of Reactor Design and Analysis and Reaction Kinetics. This comprehensive review provides a foundation for improving reactor performance and guiding the mathematical development of more efficient chemical processes, by employing advanced CFD and process simulation tools.