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Multi-Scale Modeling of Structured Catalytic Reactors

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A special issue of Catalysts (ISSN 2073-4344).

Deadline for manuscript submissions: closed (30 September 2021) | Viewed by 9525

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Special Issue Editors

Dr. Iván Cornejo García

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Guest Editor

Departamento de Ingeniería Química y Ambiental, Universidad Técnica Federíco Santa Maria, Chile; Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2R3, Canada
Interests: multiscale modeling; hydrogen conversion; CO₂ utilization; structured catalytic reactors; computational models

Prof. Dr. Robert E. Hayes

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Guest Editor

Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2R3, Canada
Interests: modeling of catalytic reactors for catalytic combustion; mitigation of greenhouse gas emissions of methane; automotive exhaust gas after-treatment; computational transport phenomena

Special Issue Information

Dear Colleagues,

Computer-aided optimization has a promising future in the chemical processes industry, especially in the design of process units. Chemical reactors are the crucial common element in any process that involves conversion. A traditional approach for reactor design is to use a combined approach consisting of a set of fundamental design equations with experimental data. That strategy is convenient because experiments are often expensive and challenging, while fundamental equations used on their own may result in badly sized units under many circumstances. An interesting alternative is the use of advanced computational models. Such models consider the underlying transport processes in significantly greater detail than the simplified ideal reactor models. The accuracy of the results relies on the quality of the model considered. In recent decades, the computational power available for scientific and industrial research has increased significantly, with a simultaneous decrease in the cost of the core-hour. This favorable scenario allowed many research groups to use highly sophisticated computational models to improve our understanding and design of chemical reactors and processes in general. Despite the many advances in the topic over the last decades, there are still many challenges to address to make industrial processes more economically and environmentally attractive. This Special Issue invites significant contributions of multiscale modeling of catalytic reactors, computational models of catalytic substrates, and, especially, in environmental applications. It is hoped that the results published in this Special Issue will contribute to the faster development of the field.

Dr. Iván Cornejo García
Prof. Dr. Robert E. Hayes
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

Catalytic reactors
Multiscale models
Reactors characterization
Environmental catalysis
Hydrogen conversión
Carbon dioxide utilization
Computational models

Published Papers (4 papers)

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Research

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21 pages, 5720 KiB

Open AccessArticle

Oxidative Coupling of Methane over Pt/Al₂O₃ at High Temperature: Multiscale Modeling of the Catalytic Monolith

by Jaspreet Chawla, Sven Schardt, Sofia Angeli, Patrick Lott, Steffen Tischer, Lubow Maier and Olaf Deutschmann

Catalysts 2022, 12(2), 189; https://doi.org/10.3390/catal12020189 - 2 Feb 2022

Cited by 6 | Viewed by 2122

Abstract

At high temperatures, the oxidative coupling of methane (OCM) is an attractive approach for catalytic conversion of methane into value-added chemicals. Experiments with a Pt/Al₂O₃-coated catalytic honeycomb monolith were conducted with varying CH₄/O₂ ratios, N₂ dilution at atmospheric pressure, and very short contact times. The reactor was modeled by a multiscale approach using a parabolic two-dimensional flow field description in the monolithic channels coupled with a heat balance of the monolithic structure, and multistep surface reaction mechanisms as well as elementary-step, gas phase reaction mechanisms. The contribution of heterogeneous and homogeneous reactions, both of which are important for the optimization of C₂ products, is investigated using a combination of experimental and computational methods. The oxidation of methane, which takes place over the platinum catalyst, causes the adiabatic temperature increase required for the generation of CH₃ radicals in the gas phase, which are essential for the formation of C₂ species. Lower CH₄/O₂ ratios result in higher C₂ selectivity. However, the presence of OH radicals at high temperatures facilitates subsequent conversion of C₂H₂ at a CH₄/O₂ ratio of 1.4. Thereby, C₂ species selectivity of 7% was achieved at CH₄/O₂ ratio of 1.6, with 35% N₂ dilution. Full article

(This article belongs to the Special Issue Multi-Scale Modeling of Structured Catalytic Reactors)

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18 pages, 4043 KiB

Open AccessFeature PaperArticle

Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al₂O₃ Monoliths: Kinetic Modeling and CFD Simulation

by Pablo López, Asunción Quintanilla, Alma D. Salazar-Aguilar, Sofía M. Vega-Díaz, Irene Díaz-Herrezuelo, Manuel Belmonte and Jose A. Casas

Catalysts 2022, 12(2), 112; https://doi.org/10.3390/catal12020112 - 18 Jan 2022

Cited by 3 | Viewed by 1721

Abstract

The aim of this work is to evaluate the performance of the stirring 3D Fe/Al₂O₃ monolithic reactor in batch operation applied to the liquid-phase hydroxylation of phenol by hydrogen peroxide (H₂O₂). An experimental and numerical investigation was carried out at the following operating conditions: C_PHENOL,0 = 0.33 M, C_H₂O₂,0 = 0.33 M, T = 75–95 °C, P = 1 atm, ω = 200–500 rpm and W_CAT ~ 1.1 g. The kinetic model described the consumption of the H₂O₂ by a zero-order power-law equation, while the phenol hydroxylation and catechol and hydroquinone production by Eley–Rideal model; the rate determining step was the reaction between the adsorbed H₂O₂, phenol in solution with two active sites involved. The 3D CFD model, coupling the conservation of mass, momentum and species together with the reaction kinetic equations, was experimentally validated. It demonstrated a laminar flow characterized by the presence of an annular zone located inside and surrounding the monoliths (u = 40–80 mm s⁻¹) and a central vortex with very low velocities (u = 3.5–8 mm s⁻¹). The simulation study showed the increasing phenol selectivity to dihydroxybenzenes by the reaction temperature, while the initial H₂O₂ concentration mainly affects the phenol conversion. Full article

(This article belongs to the Special Issue Multi-Scale Modeling of Structured Catalytic Reactors)

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18 pages, 2878 KiB

Open AccessFeature PaperArticle

On the Use of Dual Cell Density Monoliths

by Ivan Cornejo, Gonzalo Garreton and Robert E. Hayes

Catalysts 2021, 11(9), 1075; https://doi.org/10.3390/catal11091075 - 7 Sep 2021

Cited by 6 | Viewed by 2285

Abstract

Monolith-type substrates are extensively used in automotive catalytic converters and have gained popularity in several other industrial processes. Despite their advantages over traditional unstructured catalysts, such as large surface area and low pressure drop, novel monolith configurations have not been investigated in depth. In this paper, we use a detailed computational model at the reactor scale, which considers entrance length, turbulence dissipation and internal diffusion limitations, to investigate the impact of using a dual cell substrate on conversion efficiency, pressure drop, and flow distribution. The substrate is divided into two concentric regions, one at its core and one at its periphery, and a different cell density is given to each part. According to the results, a difference of 40% in apparent permeability is sufficient to lead to a large flow maldistribution, which impacts conversion efficiency and pressure drop. The two mentioned variables show a positive or negative correlation depending on what part of the substrate—core or ring—has the highest permeability. This and other results contribute relevant evidence for further monolith optimization. Full article

(This article belongs to the Special Issue Multi-Scale Modeling of Structured Catalytic Reactors)

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Review

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14 pages, 1469 KiB

Open AccessFeature PaperReview

A Review of the Critical Aspects in the Multi-Scale Modelling of Structured Catalytic Reactors

by Ivan Cornejo and Robert E. Hayes

Catalysts 2021, 11(1), 89; https://doi.org/10.3390/catal11010089 - 11 Jan 2021

Cited by 3 | Viewed by 2673

Abstract

Structured catalytic reactors are enjoying an increasingly important role in the reaction engineering world. At the same time, there are large and growing efforts to use advanced computational models to describe such reactors. The structured reactor represents a multi-scale problem that is typically modelled at the largest scale only, with sub-models being used to improve the model granularity. Rather than a literature review, this paper provides an overview of the key factors that must be considered when choosing these sub-models (or scale bridges). The example structured reactor selected for illustration purposes is the washcoated honeycomb monolith design. The sub-models reviewed include those for pressure drop, inter- and intra-phase mass and heat transfer, and effective thermal conductivity. Full article

(This article belongs to the Special Issue Multi-Scale Modeling of Structured Catalytic Reactors)

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