Special Issue "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)

Special Issue Editors

Guest Editor
Prof. Dr. Luis M. Gandía

Institute for Advanced Materials (InaMat), Universidad Pública de Navarra, Edificio de los Acebos-Campus de Arrosadía, 31006 Pamplona, Spain
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Interests: heterogeneous catalysis; reaction kinetics; microreaction engineering; microchannel reactors; structured catalysts and reactors; computational fluid dynamics; modeling and simulation
Guest Editor
Dr. Fernando Bimbela

Institute for Advanced Materials (INAMAT), Universidad Pública de Navarra, Pamplona, Spain
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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

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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 quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) is waived for well-prepared manuscripts submitted to this issue. 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 (3 papers)

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Research

Open AccessArticle Study of Pressure Drop in Fixed Bed Reactor Using a Computational Fluid Dynamics (CFD) Code
ChemEngineering 2018, 2(2), 14; https://doi.org/10.3390/chemengineering2020014
Received: 28 November 2017 / Revised: 1 March 2018 / Accepted: 23 March 2018 / Published: 2 April 2018
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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
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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
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Open AccessArticle Resolved-Pore Simulation of CO Oxidation on Rh/Al2O3 in a Catalyst Layer
ChemEngineering 2018, 2(1), 2; https://doi.org/10.3390/chemengineering2010002
Received: 22 November 2017 / Revised: 22 December 2017 / Accepted: 26 December 2017 / Published: 29 December 2017
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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
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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
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Graphical abstract

Open AccessArticle Glycerol Oxidation in the Liquid Phase over a Gold-Supported Catalyst: Kinetic Analysis and Modelling
ChemEngineering 2017, 1(1), 7; https://doi.org/10.3390/chemengineering1010007
Received: 24 July 2017 / Revised: 4 September 2017 / Accepted: 7 September 2017 / Published: 15 September 2017
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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
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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
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Figure 1

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