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ChemEngineering
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Chemical Kinetics and Computational Fluid Dynamics Applied to Chemical Reactors...
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Chemical Kinetics and Computational Fluid Dynamics Applied to Chemical Reactors Analysis and Design

A special issue of ChemEngineering (ISSN 2305-7084).

Deadline for manuscript submissions: closed (16 June 2018) | Viewed by 43388

Special Issue Editors

Prof. Dr. Luis M. Gandía

E-Mail Website
Guest Editor
Sciences Department, Institute for Advanced Materials and Mathematics, Public University of Navarre, Campus de Arrosadia, Edificio de los Acebos, 31006 Pamplona, Spain
Interests: chemical engineering; chemical reaction engineering; catalysis; hydrogen energy; biogas; syngas; biofuels; methane conversion; CO2 capture and valorization, microfluidics, computational fluid dynamics
Special Issues, Collections and Topics in MDPI journals
Dr. Fernando Bimbela

E-Mail Website
Guest Editor
Grupo de Reatores Químicos y Procesos para la Valorización de Recursos Renovables, Institute for Advanced Materials and Mathematics (INAMAT2), Universidad Pública de Navarra, Pamplona, Spain
Interests: chemical engineering; catalysis; heterogeneous catalysis; chemical reactors; structured catalysts; reaction kinetics; kinetic modeling; computational fluid dynamics (CFD); CO2 and biogas conversion; waste valorization; thermochemical processing; biomass conversion; lignin depolymerization; (bio)energy and syngas production
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Continued progress in computing hardware and software are markedly affecting the approaches adopted to chemical processes equipment analysis and design. Particularly, Computational Fluid Dynamics (CFD) is becoming an increasingly used tool in many fields within Chemical Engineering.

Chemical reactors are one of the exemplifying cases of the sorts of equipment benefitted by the abovementioned progress, the design of which may be notably improved by the use of CFD. This is because this tool is capable of describing the hydrodynamics of very complex situations; for instance, as occurs in most of the multiphase reactors. Due to the dramatic effect of the fluids’ contact on reactor performance it is clear that CFD is to some extent revolutionizing chemical reaction engineering. Obviously, not only hydrodynamics is important. Heat transfer and chemical kinetics are integrated in CFD models in a natural way through the conservation equations. Therefore, CFD modeling allows a complete description of the phenomena governing reactor performance, thus, giving rise to an unprecedented powerful tool to guide design and scale-up.

Within this context, this Special Issue aims at compiling relevant contributions showing the capabilities of CFD applied to the analysis and design of any type of chemical reactor. Manuscripts in which the modeling results are validated by experimental evidence are particularly welcome.

Prof. Dr. Luis M. Gandía
Dr. Fernando Bimbela
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. ChemEngineering is an international peer-reviewed open access semimonthly 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 1600 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 reactor
  • CFD
  • chemical kinetics
  • chemical reactor design
  • fluid dynamics
  • heat transfer
  • hydrodynamics
  • modeling
  • multiphase reactor
  • simulation

Published Papers (4 papers)

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Research

24 pages, 6730 KiB  
Article
CFD Simulation of Ethanol Steam Reforming System for Hydrogen Production
by Alon Davidy
ChemEngineering 2018, 2(3), 34; https://doi.org/10.3390/chemengineering2030034 - 02 Aug 2018
Cited by 5 | Viewed by 6851
Abstract
Hydrogen could be a promising source fuel, and is often considered as a clean energy carrier as it can be produced by ethanol. The use of ethanol presents several advantages, because it is a renewable feedstock, easy to transport, biodegradable, has low toxicity, [...] Read more.
Hydrogen could be a promising source fuel, and is often considered as a clean energy carrier as it can be produced by ethanol. The use of ethanol presents several advantages, because it is a renewable feedstock, easy to transport, biodegradable, has low toxicity, contains high hydrogen content, and easy to store and handle. Reforming ethanol steam occurs at relatively lower temperatures, compared with other hydrocarbon fuels, and has been widely studied due to the high yield provided for the formation of hydrogen. A new computational fluid dynamics (CFD) simulation model of the ethanol steam reforming (ESR) has been developed in this work. The reforming system model is composed from an ethanol burner and a catalytic bed reactor. The liquid ethanol is burned inside the firebox, then the radiative heat flux from burner is transferred to the catalytic bed reactor for transforming the ethanol steam mixture to hydrogen and carbon dioxide. The proposed computational model is composed of two phases—Simulation of ethanol burner by using Fire Dynamics Simulator software (FDS) (version 5.0) and a multi-physics simulation of the steam reforming process occurring inside the reformer. COMSOL multi-physics software (version 4.3b) has been applied in this work. It solves simultaneously the fluid flow, heat transfer, diffusion with chemical reaction kinetics equations, and structural analysis. It is shown that the heat release rate produced by the ethanol burner, can provide the necessary heat flux required for maintaining the reforming process. It has been found out that the mass fractions of the hydrogen and carbon dioxide mass fraction are increased along the reformer axis. The hydrogen mass fraction increases with enhancing the radiation heat flux. It was shown that Von Mises stresses increases with heat fluxes. Safety issues concerning the structural integrity of the steel jacket are also addressed. This work clearly shows that by using ethanol which has low temperature conversion, the decrease in structural strength of the steel tube is low. The numerical results clearly indicate that under normal conditions of the ethanol reforming (The temperature of the steel is about 600 °C or 1112 °F), the rupture time of the HK-40 steel alloy increases considerably. For this case the rupture time is greater than 100,000 h (more than 11.4 years). Full article
(This article belongs to the Special Issue Chemical Kinetics and Computational Fluid Dynamics Applied to Chemical Reactors Analysis and Design)
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26 pages, 25411 KiB  
Article
Study of Pressure Drop in Fixed Bed Reactor Using a Computational Fluid Dynamics (CFD) Code
by Soroush Ahmadi and Farhang Sefidvash
ChemEngineering 2018, 2(2), 14; https://doi.org/10.3390/chemengineering2020014 - 02 Apr 2018
Cited by 14 | Viewed by 24352
Abstract
Pressure drops of water and critical steam flowing in the fixed bed of mono-sized spheres are studied using SolidWorks 2017 Flow Simulation CFD code. The effects of the type of bed formation, flow velocity, density, and pebble size are evaluated. A new equation [...] Read more.
Pressure drops of water and critical steam flowing in the fixed bed of mono-sized spheres are studied using SolidWorks 2017 Flow Simulation CFD code. The effects of the type of bed formation, flow velocity, density, and pebble size are evaluated. A new equation is concluded from the data, which is able to estimate pressure drop of a packed bed for high particle Reynolds number, from 15,000 to 1,000,000. Full article
(This article belongs to the Special Issue Chemical Kinetics and Computational Fluid Dynamics Applied to Chemical Reactors Analysis and Design)
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7649 KiB  
Article
Resolved-Pore Simulation of CO Oxidation on Rh/Al2O3 in a Catalyst Layer
by Behnam Partopour and Anthony G. Dixon
ChemEngineering 2018, 2(1), 2; https://doi.org/10.3390/chemengineering2010002 - 29 Dec 2017
Cited by 5 | Viewed by 4171
Abstract
Computational fluid dynamics (CFD) is coupled with reaction and transport in a micro-scale pellet simulation to study CO oxidation over Rh/Al2O3 catalyst. The macro-pores are explicitly modeled to study the interaction of these phenomena in both the solid and fluid [...] Read more.
Computational fluid dynamics (CFD) is coupled with reaction and transport in a micro-scale pellet simulation to study CO oxidation over Rh/Al2O3 catalyst. The macro-pores are explicitly modeled to study the interaction of these phenomena in both the solid and fluid phases. A catalyst layer is computationally reconstructed using a distribution of alumina particles and a simple force model. The constructed geometry properties are validated using the existing data in the literature. A surface mesh is generated and modified for the geometry using the shrink-wrap method and the surface mesh is used to create a volumetric mesh for the CFD simulation. The local pressure and velocity profiles are studied and it is shown that extreme changes in velocity profile could be observed. Furthermore, the reaction and species contours show how fast reaction on the surface of the solid phase limits the transport of the reactants from the fluid to meso- and micro-porous solid structures and therefore limits the overall efficiency of the porous structure. Finally, the importance of using a bi-modal pore structure in the diffusion methods for reaction engineering models is discussed. Full article
(This article belongs to the Special Issue Chemical Kinetics and Computational Fluid Dynamics Applied to Chemical Reactors Analysis and Design)
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2980 KiB  
Article
Glycerol Oxidation in the Liquid Phase over a Gold-Supported Catalyst: Kinetic Analysis and Modelling
by José Antonio Díaz, Elżbieta Skrzyńska, Jean-Sébastien Girardon, Mickaël Capron, Franck Dumeignil and Pascal Fongarland
ChemEngineering 2017, 1(1), 7; https://doi.org/10.3390/chemengineering1010007 - 15 Sep 2017
Cited by 10 | Viewed by 6905
Abstract
The present work deals with the kinetic analysis and modelling of glycerol (GLY) oxidation in the liquid phase over a supported gold catalyst. A Langmuir-Hinshelwood model was proposed, after considering the effect of the reaction temperature, the NaOH/GLY ratio and the initial concentrations [...] Read more.
The present work deals with the kinetic analysis and modelling of glycerol (GLY) oxidation in the liquid phase over a supported gold catalyst. A Langmuir-Hinshelwood model was proposed, after considering the effect of the reaction temperature, the NaOH/GLY ratio and the initial concentrations of GLY and GLY-Product mixtures. The proposed model effectively predicted the experimental results, and both the global model and the individual parameters were statistically significant. The results revealed that the C–C cleavage to form glycolic and formic acids was the most important reaction without a catalyst. On the other hand, the supported Au catalyst promoted the GLY oxidation to glyceric acid and its further conversion to tartronic and oxalic acids. Regarding the adsorption terms, glyceric acid showed the highest constant value at 60 °C, whereas those of GLY and OH− were also significant. Indeed, this adsorption role of OH− seems to be the reason why the higher NaOH/GLY ratio did not lead to higher GLY conversion in the Au-catalysed reaction. Full article
(This article belongs to the Special Issue Chemical Kinetics and Computational Fluid Dynamics Applied to Chemical Reactors Analysis and Design)
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