Flow, heat, and mass transfer in fixed beds of catalyst particles are complex phenomena and, when combined with catalytic reactions, are multiscale in both time and space; therefore, advanced computational techniques are being applied to fixed bed modeling to an ever-greater extent. The fast-growing literature on the use of computational fluid dynamics (CFD) in fixed bed design reflects the rapid development of this subfield of reactor modeling. We identify recent trends and research directions in which successful methodology has been established, for example, in computer generation of packings of complex particles, and where more work is needed, for example, in the meshing of nonsphere packings and the simulation of industrial-size packed tubes. Development of fixed bed reactor models, by either using CFD directly or obtaining insight, closures, and parameters for engineering models from simulations, will increase confidence in using these methods for design along with, or instead of, expensive pilot-scale experiments.
Computational fluid
dynamics (CFD) is a valuable tool in the modeling
of fixed bed reactors. In particular, resolved-particle CFD in which
a bed of particles is simulated directly, without invoking a porous
media representation, is being used to probe reaction systems and
understand the complexities of reactions in heterogeneous systems.
Some reviews are now available, and the number of publications is
growing. In this contribution, a broad perspective is attempted on
what are some of the key issues, what problems should be solved for
further progress, and what new techniques might be applied. Topics
discussed are the numerical generation and meshing and simulation
of beds of complex particle shapes, coupling microkinetics with resolved-particle
CFD, validation with in situ experimental methods,
and some suggestions for the possible role of visualization techniques
and machine learning in the interpretation of the large amounts of
information generated by CFD.
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