Pore Network Modeling of Intraparticle Transport Phenomena Accompanied by Chemical Reactions

Ali Fathiganjehlou; E.A.J.F. Peters; Kay A. Buist; J.A.M. Kuipers

doi:10.1021/acs.iecr.4c01727

Pore Network Modeling of Intraparticle Transport Phenomena Accompanied by Chemical Reactions

Ali Fathiganjehlou, E.A.J.F. Peters (Corresponding author), Kay A. Buist, J.A.M. Kuipers

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

In this work, a 3D pore network model (PNM) is introduced for modeling reaction-diffusion phenomena, with and without coupled heat transfer, in a spherical porous catalyst particle. The particle geometry is generated by packing thousands of microspheres inside a large sphere to represent the 3D geometry, porosity, and tortuosity of a spherical catalyst particle. A pore-network representation is extracted from this geometry, and a PNM for diffusion-reaction and heat conduction is constructed. This newly proposed particle-scale PNM allows for the application of realistic 3D nonuniform boundary conditions on the particle’s surface, which is commonly encountered in slender packed-bed reactors. Concentration profiles inside the particle, and effectiveness of the reactions, is analyzed.

Original language	English
Pages (from-to)	17662-17678
Number of pages	17
Journal	Industrial and Engineering Chemistry Research
Volume	63
Issue number	41
Early online date	3 Oct 2024
DOIs	https://doi.org/10.1021/acs.iecr.4c01727
Publication status	Published - 16 Oct 2024

Funding

This work is a part of the research program TOP Grants Chemical Sciences with project number 716.018.001, which is financed by the Dutch Research Council (NWO).

Funders	Funder number
Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Keywords

Catalysts
Diffusion
Heat transfer
Intra-particle Transport Phenomena
Pore Network Model
Reaction

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10.1021/acs.iecr.4c01727

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Cite this

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abstract = "In this work, a 3D pore network model (PNM) is introduced for modeling reaction-diffusion phenomena, with and without coupled heat transfer, in a spherical porous catalyst particle. The particle geometry is generated by packing thousands of microspheres inside a large sphere to represent the 3D geometry, porosity, and tortuosity of a spherical catalyst particle. A pore-network representation is extracted from this geometry, and a PNM for diffusion-reaction and heat conduction is constructed. This newly proposed particle-scale PNM allows for the application of realistic 3D nonuniform boundary conditions on the particle{\textquoteright}s surface, which is commonly encountered in slender packed-bed reactors. Concentration profiles inside the particle, and effectiveness of the reactions, is analyzed.",

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AB - In this work, a 3D pore network model (PNM) is introduced for modeling reaction-diffusion phenomena, with and without coupled heat transfer, in a spherical porous catalyst particle. The particle geometry is generated by packing thousands of microspheres inside a large sphere to represent the 3D geometry, porosity, and tortuosity of a spherical catalyst particle. A pore-network representation is extracted from this geometry, and a PNM for diffusion-reaction and heat conduction is constructed. This newly proposed particle-scale PNM allows for the application of realistic 3D nonuniform boundary conditions on the particle’s surface, which is commonly encountered in slender packed-bed reactors. Concentration profiles inside the particle, and effectiveness of the reactions, is analyzed.

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KW - Heat transfer

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JO - Industrial and Engineering Chemistry Research

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Pore Network Modeling of Intraparticle Transport Phenomena Accompanied by Chemical Reactions

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