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ChemEngineering
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Computational Fluid Dynamics (CFD) of Chemical Processes
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Computational Fluid Dynamics (CFD) of Chemical Processes

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

Deadline for manuscript submissions: closed (31 July 2020) | Viewed by 22235

Printed Edition Available!
A printed edition of this Special Issue is available here.

Special Issue Editor

Prof. Dr. Young-Il Lim

E-Mail Website
Guest Editor
Center of Sustainable Process Engineering (CoSPE), Department of Chemical Engineering, Hankyong National University, Jungang-ro 327, Anseong-si 17579, Gyeonggi-do, Republic of Korea
Interests: process systems engineering; sustainable process engineering; process simulation; multiscale simulation; computational fluid dynamics; machine learning; deep learning; energy-efficient process development

Special Issue Information

Dear Colleagues,

The rise in computational capacity has allowed improved modeling and simulation capabilities for chemical processes. Computational fluid dynamics (CFD) is a useful tool to study the performance of a process following geometrical and operational modifications. CFD is suitable for identifying hydrodynamics inside processes with complex geometries where chemical reactions and heat and mass transfers occur. CFD has received much attention from researchers in recent years, increasing the number of publications in 2018 by two times compared to 2011 (ScienceDirect, 2019).

In this Special Issue of ChemEngineering, we would appreciate your contribution in the CFD field. This Special Issue is mainly focused on multiphase, multiphysics, and multiscale CFD simulations applied to chemical and biological processes. However, novel and nontraditional CFD approaches are also welcome.

Prof. Young-Il Lim
Guest Editor

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

  • Gas phase CFD of chemical processes such as gas distributors and incinerators
  • Liquid phase CFD of chemical processes such as CSTR with mixer
  • Gas–solid CFD of chemical processes such as cyclones and fluidized beds
  • Gas–liquid CFD of chemical processes such as bubble columns and absorbers
  • Gas–liquid–solid CFD of chemical processes such as slurry bubble columns
  • Multiscale CFD simulation
  • Eulerian or Lagrangian CFD models and applications
  • CFD simulation with Multiphysics
  • Nontraditional CFD approaches

Published Papers (5 papers)

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Research

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11 pages, 2341 KiB  
Article
Influence of Pressure, Velocity and Fluid Material on Heat Transport in Structured Open-Cell Foam Reactors Investigated Using CFD Simulations
by Christoph Sinn, Jonas Wentrup, Jorg Thöming and Georg R. Pesch
ChemEngineering 2020, 4(4), 61; https://0-doi-org.brum.beds.ac.uk/10.3390/chemengineering4040061 - 14 Nov 2020
Cited by 3 | Viewed by 2676
Abstract
Structured open-cell foam reactors are promising for managing highly exothermic reactions such as CO2 methanation due to their excellent heat transport properties. Especially at low flow rates and under dynamic operation, foam-based reactors can be advantageous over classic fixed-bed reactors. To efficiently [...] Read more.
Structured open-cell foam reactors are promising for managing highly exothermic reactions such as CO2 methanation due to their excellent heat transport properties. Especially at low flow rates and under dynamic operation, foam-based reactors can be advantageous over classic fixed-bed reactors. To efficiently design the catalyst carriers, a thorough understanding of heat transport mechanisms is needed. So far, studies on heat transport in foams have mostly focused on the solid phase and used air at atmospheric pressure as fluid phase. With the aid of pore-scale 3d CFD simulations, we analyze the effect of the fluid properties on heat transport under conditions close to the CO2 methanation reaction for two different foam structures. The exothermicity is mimicked via volumetric uniformly distributed heat sources. We found for foams that are designed to be used as catalyst carriers that the working pressure range and the superficial velocity influence the dominant heat removal mechanism significantly. In contrast, the influence of fluid type and gravity on heat removal is small in the range relevant for heterogeneous catalysis. The findings might help to facilitate the design-process of open-cell foam reactors and to better understand heat transport mechanisms in foams. Full article
(This article belongs to the Special Issue Computational Fluid Dynamics (CFD) of Chemical Processes)
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19 pages, 5159 KiB  
Article
Volume of Fluid Computations of Gas Entrainment and Void Fraction for Plunging Liquid Jets to Aerate Wastewater
by Ali Bahadar
ChemEngineering 2020, 4(4), 56; https://0-doi-org.brum.beds.ac.uk/10.3390/chemengineering4040056 - 18 Oct 2020
Cited by 3 | Viewed by 2947
Abstract
Among various mechanisms for enhancing the interfacial area between gases and liquids, a vertical liquid jet striking a still liquid is considered an effective method. This method has vast industrial and environmental applications, where a significant application of this method is to aerate [...] Read more.
Among various mechanisms for enhancing the interfacial area between gases and liquids, a vertical liquid jet striking a still liquid is considered an effective method. This method has vast industrial and environmental applications, where a significant application of this method is to aerate industrial effluents and wastewater treatment. Despite the huge interest and experimental and numerical efforts made by the academic and scientific community in this topic, there is still a need of further study to realize improved theoretical and computational schemes to narrow the gap between the measured and the computed entrained air. The present study is a numerical attempt to highlight the air being entrained by water jet when it intrudes into a still water surface in a tank by the application of a Volume of Fluid (VOF) scheme. The VOF scheme, along with a piecewise linear interface construction (PLIC) algorithm, is useful to follow the interface of the air and water bubbly plume and thus can provide an estimate of the volume fraction for the gas and the liquid. Dimensionless scaling derived from the Fronde number and Reynolds number along with geometric similarities due to the liquid jet’s length and nozzle diameter have been incorporated to validate the experimental data on air entrainment, penetration and void fraction. The VOF simulations for void fraction and air-water mixing and air jet’s penetration into the water were found more comparable to the measured values than those obtained using empirical and Euler-Euler methods. Although, small overestimates of air entrainment rate compared to the experiments have been found, however, VOF was found effective in reducing the gap between measurements and simulations. Full article
(This article belongs to the Special Issue Computational Fluid Dynamics (CFD) of Chemical Processes)
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22 pages, 8872 KiB  
Article
3-D Multi-Tubular Reactor Model Development for the Oxidative Dehydrogenation of Butene to 1,3-Butadiene
by Jiyoung Moon, Dela Quarme Gbadago and Sungwon Hwang
ChemEngineering 2020, 4(3), 46; https://0-doi-org.brum.beds.ac.uk/10.3390/chemengineering4030046 - 21 Jul 2020
Cited by 4 | Viewed by 4968
Abstract
The oxidative dehydrogenation (ODH) of butene has been recently developed as a viable alternative for the synthesis of 1,3-butadiene due to its advantages over other conventional methods. Various catalytic reactors for this process have been previously studied, albeit with a focus on lab-scale [...] Read more.
The oxidative dehydrogenation (ODH) of butene has been recently developed as a viable alternative for the synthesis of 1,3-butadiene due to its advantages over other conventional methods. Various catalytic reactors for this process have been previously studied, albeit with a focus on lab-scale design. In this study, a multi-tubular reactor model for the butadiene synthesis via ODH of butene was developed using computational fluid dynamics (CFD). For this, the 3D multi-tubular model, which combines complex reaction kinetics with a shell-side coolant fluid over a series of individual reactor tubes, was generated using OpenFOAM®. Then, the developed model was validated and analyzed with the experimental results, which gave a maximum error of 7.5%. Finally, parametric studies were conducted to evaluate the effect of thermodynamic conditions (isothermal, non-isothermal and adiabatic), feed temperature, and gas velocity on reactor performance. The results showed the formation of a hotspot at the reactor exit, which necessitates an efficient temperature control at that section of the reactor. It was also found that as the temperature increased, the conversion and yield increased whilst the selectivity decreased. The converse was found for increasing velocities. Full article
(This article belongs to the Special Issue Computational Fluid Dynamics (CFD) of Chemical Processes)
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18 pages, 2406 KiB  
Article
An Assessment of Drag Models in Eulerian–Eulerian CFD Simulation of Gas–Solid Flow Hydrodynamics in Circulating Fluidized Bed Riser
by Mukesh Upadhyay, Ayeon Kim, Heehyang Kim, Dongjun Lim and Hankwon Lim
ChemEngineering 2020, 4(2), 37; https://0-doi-org.brum.beds.ac.uk/10.3390/chemengineering4020037 - 06 Jun 2020
Cited by 20 | Viewed by 4410
Abstract
Accurate prediction of the hydrodynamic profile is important for circulating fluidized bed (CFB) reactor design and scale-up. Multiphase computational fluid dynamics (CFD) simulation with interphase momentum exchange is key to accurately predict the gas-solid profile along the height of the riser. The present [...] Read more.
Accurate prediction of the hydrodynamic profile is important for circulating fluidized bed (CFB) reactor design and scale-up. Multiphase computational fluid dynamics (CFD) simulation with interphase momentum exchange is key to accurately predict the gas-solid profile along the height of the riser. The present work deals with the assessment of six different drag model capability to accurately predict the riser section axial solid holdup distribution in bench scale circulating fluidized bed. The difference between six drag model predictions were validated against the experiment data. Two-dimensional geometry, transient solver and Eulerian–Eulerian multiphase models were used. Six drag model simulation predictions were discussed with respect to axial and radial profile. The comparison between CFD simulation and experimental data shows that the Syamlal-O’Brien, Gidaspow, Wen-Yu and Huilin-Gidaspow drag models were successfully able to predict the riser upper section solid holdup distribution with better accuracy, however unable to predict the solid holdup transition region. On the other hand, the Gibilaro model and Helland drag model were successfully able to predict the bottom dense region, but the upper section solid holdup distribution was overpredicted. The CFD simulation comparison of different drag model has clearly shown the limitation of the drag model to accurately predict overall axial heterogeneity with accuracy. Full article
(This article belongs to the Special Issue Computational Fluid Dynamics (CFD) of Chemical Processes)
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Review

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27 pages, 2752 KiB  
Review
Multiscale Eulerian CFD of Chemical Processes: A Review
by Son Ich Ngo and Young-Il Lim
ChemEngineering 2020, 4(2), 23; https://0-doi-org.brum.beds.ac.uk/10.3390/chemengineering4020023 - 31 Mar 2020
Cited by 34 | Viewed by 6073
Abstract
This review covers the scope of multiscale computational fluid dynamics (CFD), laying the framework for studying hydrodynamics with and without chemical reactions in single and multiple phases regarded as continuum fluids. The molecular, coarse-grained particle, and meso-scale dynamics at the individual scale are [...] Read more.
This review covers the scope of multiscale computational fluid dynamics (CFD), laying the framework for studying hydrodynamics with and without chemical reactions in single and multiple phases regarded as continuum fluids. The molecular, coarse-grained particle, and meso-scale dynamics at the individual scale are excluded in this review. Scoping single-scale Eulerian CFD approaches, the necessity of multiscale CFD is highlighted. First, the Eulerian CFD theory, including the governing and turbulence equations, is described for single and multiple phases. The Reynolds-averaged Navier–Stokes (RANS)-based turbulence model such as the standard k-ε equation is briefly presented, which is commonly used for industrial flow conditions. Following the general CFD theories based on the first-principle laws, a multiscale CFD strategy interacting between micro- and macroscale domains is introduced. Next, the applications of single-scale CFD are presented for chemical and biological processes such as gas distributors, combustors, gas storage tanks, bioreactors, fuel cells, random- and structured-packing columns, gas-liquid bubble columns, and gas-solid and gas-liquid-solid fluidized beds. Several multiscale simulations coupled with Eulerian CFD are reported, focusing on the coupling strategy between two scales. Finally, challenges to multiscale CFD simulations are discussed. The need for experimental validation of CFD results is also presented to lay the groundwork for digital twins supported by CFD. This review culminates in conclusions and perspectives of multiscale CFD. Full article
(This article belongs to the Special Issue Computational Fluid Dynamics (CFD) of Chemical Processes)
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