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Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy...
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Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy Conversion and Environmental Applications

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: closed (10 October 2021) | Viewed by 5801

Special Issue Editors

Prof. Dr. Gaetano Continillo

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Guest Editor
Department of Engineering (DING), Università degli Studi del Sannio, Benevento, Italy
Interests: analysis, simulation and dynamics of reactive systems
Prof. Dr. Katarzyna Bizon

E-Mail Website
Guest Editor
Faculty of Chemical Engineering and Technology, Politechnika Krakowska, Kraków, Poland
Interests: mathematical modeling of chemical reactors; multifunctional chemical reactors; mass transport in porous media; renewable fuels; model reduction techniques; catalysis

Special Issue Information

Dear Colleagues,

In recent decades, we have witnessed a blossoming of research focused on process intensification, aimed at increasing the efficiency of traditional processes or at developing new, cleaner ways of energy conversion processes. Catalytic processes play a key role in this development. Process design now includes macro- and microstructuring of heterogeneous reactors in terms of active site distribution, flow arrangement, temperature control, in a framework of optimization. The general goal is using catalysis for clean energy conversion processes, and more generally for environment-friendly processes.

While there exists huge knowledge and experience on the kinetics of catalytic reactions, other process variables, such as catalyst distribution and multiphase fluid mechanics, coupled with heat and mass transfer at particle level, have been studied to a limited extent. Additionally, relatively new fields such as biocatalysis and photocatalysis applied to fuel production or contaminant degradation count many contributions today.

Given the great number of state variables and process design variables, mathematical modeling and simulations are often the only way to lead comprehensive studies to optimize the process.

In this view, it is a great pleasure for us to announce a call for contributions to a Special Issue entitled “Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy Conversion and Environmental Applications”. This Special Issue will welcome contributions centered on detailed modeling, down to CFD detail, as well as block modeling and real-time process simulation and optimization. Moreover, experimental data in support of the simulation outcome would be most welcome.

Potential topics include but are not limited to mathematical modeling and simulation of:

  • Chemical reactors for synthesis of renewable fuels;
  • Chemical reactors for gas-to-power applications;
  • Water purification systems;
  • Systems for pollutant removal;
  • Fuel cells.

Prof. Dr. Gaetano Continillo
Prof. Dr. Katarzyna Bizon
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

  • Multiphase catalytic reactors
  • Homogeneous catalytic reactors
  • Photocatalysis
  • Biocatalysis
  • Mathematical modeling
  • Numerical simulation
  • Sustainable energy conversion
  • Process intensification
  • Yield optimization

Published Papers (2 papers)

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Research

14 pages, 6278 KiB  
Article
Numerical Investigation of Process Enhancement Using a Bifunctional Catalyst in a Dual Fluidized-Bed Reactor
by Katarzyna Bizon, Krzysztof Skrzypek-Markiewicz and Mateusz Prończuk
Catalysts 2021, 11(5), 530; https://doi.org/10.3390/catal11050530 - 21 Apr 2021
Viewed by 2019
Abstract
The paper outlines the concept of process intensification and integration, with a particular focus on sorption-enhanced, solid-catalyzed chemical processes. An alternative and attractive solution to a system of parallel fixed-bed apparatuses is evaluated, which utilizes the solids’ circulation in a dual fluidized-bed reactor–regenerator [...] Read more.
The paper outlines the concept of process intensification and integration, with a particular focus on sorption-enhanced, solid-catalyzed chemical processes. An alternative and attractive solution to a system of parallel fixed-bed apparatuses is evaluated, which utilizes the solids’ circulation in a dual fluidized-bed reactor–regenerator system. This allows for continuous mode operation and greatly simplifies the control procedures. To illustrate some aspects related to the steady-state operation of such a dual system, a simplified mathematical model of two interconnected fluidized beds operating in the bubbling regime was developed. A generic reversible chemical reaction of the overall second-order, catalyzed by bifunctional pellets, integrating catalytic active sites and adsorption sites, was considered as a test case. The model was used to study the effects of the bed hydrodynamics, as well as of the chemical reaction and physical adsorption equilibrium constants. It was shown how the superposition of various chemical, physical and hydrodynamical phenomena affects the performance of the system. Full article
(This article belongs to the Special Issue Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy Conversion and Environmental Applications)
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14 pages, 1193 KiB  
Article
Modeling of a Real-Life Industrial Reactor for Hydrogenation of Benzene Process
by Mirosław K. Szukiewicz and Krzysztof Kaczmarski
Catalysts 2021, 11(4), 412; https://doi.org/10.3390/catal11040412 - 24 Mar 2021
Viewed by 2821
Abstract
A dynamic model of the hydrogenation of benzene to cyclohexane reaction in a real-life industrial reactor is elaborated. Transformations of the model leading to satisfactory results are presented and discussed. Operating conditions accepted in the simulations are identical to those observed in the [...] Read more.
A dynamic model of the hydrogenation of benzene to cyclohexane reaction in a real-life industrial reactor is elaborated. Transformations of the model leading to satisfactory results are presented and discussed. Operating conditions accepted in the simulations are identical to those observed in the chemical plant. Under those conditions, some components of the reaction mixture vanish, and the diffusion coefficients of the components vary along the reactor (they are strongly concentration-dependent). We came up with a final reactor model predicting with reasonable accuracy the reaction mixture’s outlet composition and temperature profile throughout the process. Additionally, the model enables the anticipation of catalyst activity and the remaining deactivated catalyst lifetime. Conclusions concerning reactor operation conditions resulting from the simulations are presented as well. Since the model provides deep insight into the process of simulating, it allows us to make knowledge-based decisions. It should be pointed out that improvements in the process run, related to operating conditions, or catalyst application, or both on account of the high scale of the process and its expected growth, will remarkably influence both the profits and environmental protection. Full article
(This article belongs to the Special Issue Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy Conversion and Environmental Applications)
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