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Title: Verification of Heat and Mass Transfer Closures in Industrial Scale Packed Bed Reactor Simulations
Authors: Singhal, Arpit 
Cloete, Schalk
Quinta-Ferreira, Rosa M. 
Amini, Shahriar
Keywords: catalysis; packed bed reactors; steam methane reforming; direct numerical simulation (DNS); multiscale modelling
Issue Date: 2018
Publisher: MDPI
Project: European Union project under Seventh research fraaaamework programme (FP7/2007-2013) grant agreement n 604656 called NanoSim - A multi-scale Simulation based design platform for Cost effective CO2 capture Processes using Nano-structured materials 
Serial title, monograph or event: Energies
Volume: 11
Issue: 4
Abstract: Particle-resolved direct numerical simulation (PR-DNS) is known to provide an accurate detailed insight into the local flow phenomena in static particle arrays. Most PR-DNS studies in literature do not account for reactions taking place inside the porous particles. In this study, PR-DNS is performed for catalytic reactions inside the particles using the multifluid approach where all heat and mass transfer phenomena are directly resolved both inside and outside the particles. These simulation results are then used to verify existing 1D model closures from literature over a number of different reaction parameters including different reaction orders, multiple reactions and reactants, interacting reactions, and reactions involving gas volume generation/consumption inside the particle. Results clearly showed that several modifications to existing 1D model closures are required to reproduce PR-DNS results. The resulting enhanced 1D model was then used to accurately simulate steam methane reforming, which includes all of the aforementioned reaction complexities. The effect of multiple reactants was found to be the most influential in this case.
ISSN: 1996-1073
DOI: 10.3390/en11040805
Rights: openAccess
Appears in Collections:FCTUC Eng.Química - Artigos em Revistas Internacionais

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