Closure Development for Multi-Scale Fluidized Bed Reactor Models: A CLR Case Study

Stefan Radl, Federico Municchi, Schalk Cloete, Jan Hendrik Cloete, Stefan Andersson, Joana F Morgado, Thomas Gurker, Rosa Quinta Ferreira, Christoph Kloss, Christoph Goniva, Shahriar Amini

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Chemical looping reforming (CLR) processes offer textbook examples for challenges in chemical engineering with respect to transport limitations. Phenomena that potentially need to be considered in a rigorous reactor model include (i) diffusion in solids as well as nanometer-scale pores, (ii) heat and mass transfer between suspended particles and the ambient gas, (iii) meso-scale phenomena such as clustering [1], and last but not least (iv) large-scale phenomena such as particle and gas-phase dispersion in the reactor’s axial direction. Considering all these phenomena typically requires a “zoo” of software tools, which should to be tightly integrated to facilitate rapid knowledge transfer.

Here we summarize our efforts within the “NanoSim” project ( that aim on quantifying the relative importance of these phenomena in CLR applications. This project established a simulation platform for online and off-line coupling, spanning (i) intra-particle simulators [3], (ii) Computational Fluid Dynamics (CFD) models in various flavors [4,5], (iii) particle flow simulators [6], as well as (iv) phenomenological models [2]. We present a new generation of closure models for both particle- and cluster scale phenomena that enable significantly more reliable simulations of reactive fluidized beds. Another key result of our project is the open-source co-simulation simulation platform “COSI”: this platform is not only useful for multiphysics co-simulation of industrial-scale reactive fluid-particle systems, but also for distilling generally-applicable closure laws to be used in traditional offline coupling. Closure law development is greatly accelerated with our tool “CPPPO” [7], which is highly scalable and flexible. A key conclusion of NanoSim is that already at the particle scale significant uncertainties are introduced. This is due to the nature of gas-particle flow, i.e., the spontaneous formation of heterogeneities that strongly impact flow and species transport.

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S. Radl, T. Forgber, A. Aigner, C. Kloss, ParScale - An Open-Source Library for the Simulation of Intra-Particle Heat and Mass Transport Processes in Coupled Simulations, in: E. Onate, M. Bischoff, D.R.J. Owen, P. Wriggers, T. Zhodi (Eds.), IV Int. Conf. Part. Methods – Fundam. Appl. (PARTICLES 2015), ECCOMAS, Barcelona, Spain, 2015: pp. 1–9.
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F. Municchi, S. Radl, Consistent closures for Euler-Lagrange models of bi-disperse gas-particle suspensions derived from particle-resolved direct numerical simulations, Int. J. Heat Mass Transf. 111 (2017) 171–190.
A. Hager, C. Kloss, S. Pirker, C. Goniva, Parallel Resolved Open Source CFD-DEM: Method, Validation and Application, J. Comput. Multiph. Flows. 6 (2014) 13–28.
F. Municchi, C. Goniva, S. Radl, Highly efficient spatial data filtering in parallel using the opensource library CPPPO, Comput. Phys. Commun. 207 (2016) 400–414.
Original languageEnglish
Pages (from-to)247-252
JournalComputer aided chemical engineering
Publication statusPublished - 1 Jun 2018
EventESCAPE28: 28th European Symposium on Computer Aided Process Engineering - Congress Graz, Graz, Austria
Duration: 10 Jun 201813 Jun 2018
Conference number: EFCE Event 745


  • fluidized beds
  • simulation
  • multi-scale modeling

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    Radl, S., Municchi, F., Cloete, S., Cloete, J. H., Andersson, S., Morgado, J. F., ... Amini, S. (2018). Closure Development for Multi-Scale Fluidized Bed Reactor Models: A CLR Case Study. Computer aided chemical engineering, 43, 247-252.