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Published on: August 16, 2016
Pore Network Modeling of Intraparticle Transport Phenomena Accompanied by Chemical Reactions
A Fathiganjehlou1, E A J F Peters1, K A Buist1
1Multiphase Reactors Group, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Postbus, 5600 MB Eindhoven, The Netherlands.
A new 3D pore network model (PNM) simulates reaction-diffusion in spherical catalysts. This advanced model accounts for heat transfer and realistic boundary conditions, improving catalyst performance analysis.
Area of Science:
- Chemical Engineering
- Computational Modeling
- Catalysis Science
Background:
- Reaction-diffusion phenomena are crucial in porous catalysts.
- Accurate modeling of catalyst particles is essential for process optimization.
- Existing models often simplify particle geometry and boundary conditions.
Purpose of the Study:
- To introduce a novel 3D pore network model (PNM) for simulating reaction-diffusion in spherical catalyst particles.
- To incorporate coupled heat transfer into the particle-scale PNM.
- To enable the application of realistic, non-uniform boundary conditions.
Main Methods:
- Generated a 3D particle geometry by packing microspheres to represent porosity and tortuosity.
- Extracted a pore-network representation from the generated geometry.
- Constructed a PNM for diffusion-reaction and heat conduction.
Main Results:
- The developed PNM successfully models reaction-diffusion with and without heat transfer.
- The model can handle realistic 3D non-uniform surface boundary conditions.
- Analyzed internal concentration profiles and reaction effectiveness.
Conclusions:
- The particle-scale PNM provides a more realistic simulation of catalytic processes.
- This approach enhances the understanding of catalyst behavior under complex conditions.
- The model is valuable for optimizing catalyst design and packed-bed reactor performance.
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