Computational Fluid Dynamics of Reacting Flows at Surfaces: Methodologies and Applications

Abstract

This review presents the numerical algorithms and speed-up strategies developed to couple continuum macroscopic simulations and detailed microkinetic models in the context of multiscale approaches to chemical reactions engineering. CFD simulations and hierarchical approaches are discussed both for fixed and fluidized systems. The foundations of the methodologies are reviewed together with specific examples to show the applicability of the methods. These concepts play a pivotal role to enable the first-principles multiscale approach to systems of technological relevance.

Efficient machine learning based surrogate models for surface kinetics by approximating the rates of the rate-determining steps

“…Therefore, new solutions are required. A promising approach to this scale bridging problem is to learn the results of the chemical rate equations by an interpolation-or machine learning technique (Micale et al, 2022). In this way, the simulation of the macroscopic system can be decoupled from the solution of the rate equations by replacing it with a call to the predetermined interpolation function.…”

Analysis of second grade hybrid nanofluid flow over a stretching flat plate in the presence of activation energy

“…Lian et al 57 anticipated the impact of chemical processes and chemical reaction kinetics and Ozonation processes. Micale et al 58 scrutinized computational fluid dynamics CFD with chemically reacting fluid flows at surfaces for many physical applications. Keil et al 59 deliberated a scientific investigation computing in chemical engineering and its application in different physical situations using the computational fluid dynamics.…”

Efficient Neural Network Models of Chemical Kinetics Using a Latent asinh Rate Transformation

“…Therefore, there is huge interest in accelerating the kinetic calculations. [1,2,8,9] This can be done by tabulating the kinetics or even a time integration step. [9,10] Latter is often done for gas-phase reactive systems [11][12][13] because the integration of the stiff ODE system resulting from the gas-phase kinetics is very time-consuming.…”

“…Even with that simplification, evaluating the surface kinetics still poses a severe computational bottleneck. [1,7,[18][19][20] Several works are mapping steady-state solutions of surface kinetics in a tabulation approach. Those maps can be built before a simulation using pre-computed solutions or during a simulation with so-called on-the-fly techniques.…”