Modeling and Validating Fixed‐Bed Reactors: A State‐of‐the‐Art Review

Stegehake, Carolin; Riese, Julia; Grünewald, Marcus

doi:10.1002/cben.201900002

Cited by 20 publications

(7 citation statements)

References 86 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…150 In the basic 1D models the different phases are either treated as a single, pseudo-homogeneous continuum or as two heterogeneous phases and are based on a multitude of engineering closure correlations. 151 To account for radial gradients, two-dimensional models were developed. These models may also include mass transport limitations and non-isothermal conditions in catalyst pellets.…”

Section: Industrial Reactor-scale Simulationsmentioning

confidence: 99%

Quo vadis multiscale modeling in reaction engineering? – A perspective

Wehinger

Ambrosetti

Cheula

et al. 2022

Chemical Engineering Research and Design

View full text Add to dashboard Cite

Section: Industrial Reactor-scale Simulationsmentioning

confidence: 99%

Quo vadis multiscale modeling in reaction engineering? – A perspective

Wehinger

Ambrosetti

Cheula

et al. 2022

Chemical Engineering Research and Design

View full text Add to dashboard Cite

“…A third category of models for mesoporous media consists of continuum models [356][357][358]. These models remain the most commonly used, and seem the most straightforward, but their apparent simplicity can be misleading.…”

Section: Continuum Modelsmentioning

confidence: 99%

“…Application of various diffusion models in reactor calculations has been reviewed by Solsvik and Jakobsen [509], and Stegehake et al [358], among others. Pinto and Graham [510] have extended the Stefan-Maxwell model to electrolyte solutions.…”

Section: Diffusion In Pore Networkmentioning

confidence: 99%

Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

et al. 2021

View full text Add to dashboard Cite

Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where controlled transport of molecules through the pores plays a crucial role. They are used as sorbents, chromatographic or membrane materials for separations, and as catalysts and catalyst supports. Defined as materials where confinement effects lead to substantial deviations from bulk diffusion, nanoporous materials include crystalline microporous zeotypes and metal–organic frameworks (MOFs), and a number of semi-crystalline and amorphous mesoporous solids, as well as hierarchically structured materials, containing both nanopores and wider meso- or macropores to facilitate transport over macroscopic distances. The ranges of pore sizes, shapes, and topologies spanned by these materials represent a considerable challenge for predicting molecular diffusivities, but fundamental understanding also provides an opportunity to guide the design of new nanoporous materials to increase the performance of transport limited processes. Remarkable progress in synthesis increasingly allows these designs to be put into practice. Molecular simulation techniques have been used in conjunction with experimental measurements to examine in detail the fundamental diffusion processes within nanoporous solids, to provide insight into the free energy landscape navigated by adsorbates, and to better understand nano-confinement effects. Pore network models, discrete particle models and synthesis-mimicking atomistic models allow to tackle diffusion in mesoporous and hierarchically structured porous materials, where multiscale approaches benefit from ever cheaper parallel computing and higher resolution imaging. Here, we discuss synergistic combinations of simulation and experiment to showcase theoretical progress and computational techniques that have been successful in predicting guest diffusion and providing insights. We also outline where new fundamental developments and experimental techniques are needed to enable more accurate predictions for complex systems.

show abstract

“…Hydrogen from FA is conventionally generated using fixed bed reactors. These reactors are widely known and used for their heterogeneous catalysed gas or liquid phase reactions, where catalyst particles are loaded in the bed and are in direct contact with FA [122]. Fixed bed reactors are suitable for exothermic reactions, due to their high heat transfer [123].…”

Section: Reactorsmentioning

confidence: 99%