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Separations
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Numerical Modeling and Computation in Separation and Adsorption
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Numerical Modeling and Computation in Separation and Adsorption

A special issue of Separations (ISSN 2297-8739). This special issue belongs to the section "Separation Engineering".

Deadline for manuscript submissions: 10 March 2027 | Viewed by 2579

Editor

Dr. Hao Wu

E-Mail Website
Guest Editor
School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210023, China
Interests: carbon-based fuels; thermal utilization; pollutant removal; resource utilization; high-efficiency utilization technology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are delighted to invite submissions to this Special Issue of Separations. This Special Issue aims to collate the latest advances and cutting-edge applications of numerical simulations in separation science and engineering. We encourage submissions focusing on multiscale models, from the microscopic to the macroscopic level, which can provide profound insights into the fundamentals of mass, momentum, and energy transport. Furthermore, applied research dedicated to solving practical engineering challenges, such as process intensification, equipment design, scale-up effects, and system integration/optimization, is highly welcome.

We welcome original research articles and forward-looking perspectives that push the boundaries of numerical applications in separation science and engineering. Contributions should emphasize practical applications, theoretical advancements, or interdisciplinary approaches that address current challenges and future opportunities in the field.

Topics of interest for this Special Issue include, but are not limited to, the following:

  • Computational fluid dynamics (CFD) simulations involved in separation processes.
  • Modeling of coupled mass transfer and reaction processes.
  • Numerical investigations into unit operations like chromatography, extraction, and adsorption.
  • Design and screening of separation materials via molecular simulations.
  • Development and application of multiscale and multiphysics models.
  • Data-driven approaches integrating artificial intelligence with numerical modeling.
  • Dynamic simulation, control, and optimization of separation processes.

Dr. Hao Wu
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Separations 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 2600 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

  • computational fluid dynamics (CFD)
  • mass transfer separation
  • multiscale simulation
  • process optimization
  • multiphase flow
  • molecular simulation

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

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Research

20 pages, 1975 KB  
Article
Modelling Adsorption Breakthrough Curves
by Xin Shen and Jules Thibault
Separations 2026, 13(3), 100; https://doi.org/10.3390/separations13030100 - 20 Mar 2026
Viewed by 1118
Abstract
Adsorption is a widely employed separation technique valued for its low energy requirements and its applicability to diverse processes, including air separation, water purification, chromatographic analysis, wastewater treatment, and protein immobilization on biomaterials. Industrial adsorption–desorption cycles are typically carried out in parallel packed-bed [...] Read more.
Adsorption is a widely employed separation technique valued for its low energy requirements and its applicability to diverse processes, including air separation, water purification, chromatographic analysis, wastewater treatment, and protein immobilization on biomaterials. Industrial adsorption–desorption cycles are typically carried out in parallel packed-bed columns. The accurate design and optimization of these columns rely on experimental breakthrough curves. These curves provide essential information on adsorption capacity and mass-transfer kinetics. In this study, five modelling approaches, based on instantaneous adsorption, non-instantaneous adsorption, Fickian diffusion, and anomalous diffusion, were evaluated for their ability to predict breakthrough behaviour during the adsorption of butanol on activated carbon. The first four models were formulated using conventional partial differential equations of varying complexity, whereas the fifth model incorporated anomalous diffusion through fractional-order differential equations. The results indicate that model performance depended strongly on the adsorbent type: certain models provided superior predictions for one activated carbon, while different models were more accurate for the other. Full article
(This article belongs to the Special Issue Numerical Modeling and Computation in Separation and Adsorption)
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16 pages, 6071 KB  
Article
Parametric Study of Flow Uniformity for Mitigating Ammonium Bisulfate Fouling in Air Preheaters Based on CFD Simulations
by Li Yao, Kuan Xu, Linfang Zhang and Xiaodong Wu
Separations 2026, 13(3), 97; https://doi.org/10.3390/separations13030097 - 19 Mar 2026
Viewed by 385
Abstract
Ammonium bisulfate (ABS) fouling in air preheaters has become a critical challenge restricting the safe and efficient operation of coal-fired units. Optimizing the flow field of the outlet of the upstream SCR system is a potentially effective path to mitigate ABS fouling. In [...] Read more.
Ammonium bisulfate (ABS) fouling in air preheaters has become a critical challenge restricting the safe and efficient operation of coal-fired units. Optimizing the flow field of the outlet of the upstream SCR system is a potentially effective path to mitigate ABS fouling. In this work, CFD simulations were conducted on the SCR De-NOx system and its succeeding flue ducts connected to the air preheater. The simulation results of the original design show that a significant velocity deviation exists at the inlet of the air preheater (with the CV1 up to 53.2%), with a portion of the flue gas adhering to the walls, which could induce ABS fouling in the low-temperature region. By adding flow guide plates into the flue duct, the flow uniformity before the air preheater was expected to be effectively improved. Notably, considering the deposition characteristics of ABS and the operating characteristics of the rotary air preheater, this study proposed a novel evaluation indicator, radial variance coefficient (CV2), which focuses on the velocity uniformity based on the annular sector unit, to indicate the risk of ABS deposition. The influence on velocity uniformity of different flow guide plate layouts was analyzed. Based on the multiple evaluation metrics including pressure drop and flow uniformity, the optimal layout scheme was then selected. After optimization, the radial variance coefficient decreased from 30.7% to 11.7%, with the pressure drop slightly increased from 50 Pa to 80 Pa. This study could help to reduce unit failure frequency and support efficient operation of coal-fired power plants. Full article
(This article belongs to the Special Issue Numerical Modeling and Computation in Separation and Adsorption)
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14 pages, 3775 KB  
Article
Understanding and Mitigating Corona Quenching in ESPs Under High Fly Ash Concentrations in a 660 MW Coal-Fired Unit
by Haibao Zhao, Peiyuan Li, Hanxiao Liu, Tao Liu and Zhengda Yang
Separations 2026, 13(2), 60; https://doi.org/10.3390/separations13020060 - 8 Feb 2026
Viewed by 675
Abstract
Corona quenching is a major obstacle to the stable and efficient operation of electrostatic precipitators (ESPs) in coal-fired power plants, particularly under high-ash coal combustion. This study evaluates a novel double-V labyrinth pre-collection device as an active strategy to mitigate corona quenching. Field [...] Read more.
Corona quenching is a major obstacle to the stable and efficient operation of electrostatic precipitators (ESPs) in coal-fired power plants, particularly under high-ash coal combustion. This study evaluates a novel double-V labyrinth pre-collection device as an active strategy to mitigate corona quenching. Field measurements from a 660 MW ultra-supercritical coal-fired unit, combined with computational fluid dynamics (CFD) simulations, demonstrate that the retrofit significantly improved inlet flow uniformity and reduced fly ash concentration before the ESP. Consequently, corona discharge stability was enhanced, overall collection efficiency increased from 99.42% to 99.92%, and outlet fly ash concentration decreased from 81 mg/m3 to 20.5 mg/m3. Although the pressure drop rose modestly (128 Pa to 187.5 Pa), the overall ESP energy demand was reduced due to more stable operation at lower voltages. These results confirm the technical feasibility and engineering applicability of pre-collection technology, providing a cost-effective solution to overcome corona quenching and ensure ultra-low emission compliance in large coal-fired units. Full article
(This article belongs to the Special Issue Numerical Modeling and Computation in Separation and Adsorption)
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