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.
We propose a numerical
methodology to combine detailed microkinetic
modeling and Eulerian–Eulerian methods for the simulation of
industrial fluidized bed reactors. An operator splitting-based approach
has been applied to solve the detailed kinetics coupled with the solution
of multiphase gas–solid flows. Lab and industrial reactor configurations
are simulated to assess the capability and the accuracy of the method
by using the oxidative coupling of methane as a showcase. A good agreement
with lab-scale experimental data (deviations below 10%) is obtained.
Moreover, in this specific case, the proposed framework provides a
4-fold reduction of the computational cost required to reach the steady-state
when compared to the approach of linearizing the chemical source term.
As a whole, the work paves the way to the incorporation of detailed
kinetics in the simulation of industrial fluidized reactors.
We show the potential of coupling numerical and experimental approaches in the fundamental understanding of catalytic reactors, and in particular fluidized bed ones. The applicability of the method was demonstrated...
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