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Membranes
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Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and...
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Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and Application

A special issue of Membranes (ISSN 2077-0375). This special issue belongs to the section "Membrane Physics and Theory".

Deadline for manuscript submissions: closed (5 April 2022) | Viewed by 18786

Special Issue Editor

Dr. Yuan Wang

E-Mail Website
Guest Editor
1. School of Civil & Environmental Engineering, University of New South Wales, Sydney, NSW 2052, Australia
2. UNSW Centre for Transformational Environmental Technologies, Yixing, China
Interests: computational fluid dynamics in membrane processes; process design; optimisation and digitalisation; membrane bioreactors

Special Issue Information

Dear Colleagues,

Computational modelling is an important tool for both fundamental and applied research. At the fundamental level, it provides insights into the mechanisms of transport phenomena in membrane separation processes. It is also critical to the transformation of innovations from laboratories to industry applications and has been widely used for design, scale-up, optimisation and process integration.

This Special Issue follows recent advancements in using computational modelling techniques on membrane technologies in water and wastewater treatment, gas separations and bioseparations. Topics will range from mathematic models to study local transport phenomena to process design, simulation and optimisation. Authors are invited to submit reviews, research articles and short communications, with a focus on:

  • Modelling of transport phenomena in membrane separation processes using analytical and numerical methods
  • Optimisation of membrane separation processes using computational modelling and development of process modelling tools
  • Numerical methods and tools for system design and integration, including life cycle assessment and asset management
  • Use of Computational Fluid Dynamics and Finite Element Analysis in membrane processes
  • Use of neural network in membrane processes
  • Development of digital twin for industrial processes involving membrane technologies
  • Advanced experimental characterisation techniques for model validation

Dr. Yuan Wang
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. Membranes 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 2200 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
  • Mass transfer
  • System design
  • Optimization
  • Digital twin
  • Model validation

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

Published Papers (6 papers)

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Research

14 pages, 5127 KiB  
Article
N-Propanol Dehydration with Distillation and Pervaporation: Experiments and Modelling
by Andras Jozsef Toth
Membranes 2022, 12(8), 750; https://doi.org/10.3390/membranes12080750 - 30 Jul 2022
Cited by 2 | Viewed by 2703
Abstract
This work is motivated by a fine chemical industry task where n-propanol should be separated from its aqueous mixture. To accomplish this problem, the pervaporation process intends to apply PERVAP™ 1201 type dehydration membranes and to obtain information about the water removal from [...] Read more.
This work is motivated by a fine chemical industry task where n-propanol should be separated from its aqueous mixture. To accomplish this problem, the pervaporation process intends to apply PERVAP™ 1201 type dehydration membranes and to obtain information about the water removal from an aqueous mixture of n-propanol. Different evaluation parameters (selectivities, separation factors, and total fluxes) were experimentally determined. First in the literature, this binary system’s Membrane Flash Index (MFLI) is also determined, confirming the efficiency of pervaporation against flash distillation. The experimental data from pervaporation measurements were evaluated with the improved model by Szilagyi and Toth. It has been established that the model can also be used for this case. The hybrid distillation and pervaporation system is rigorously modelled in a professional flowsheet environment (ChemCAD) and optimized with the dynamic programming optimization method. The distillation-based hybrid method without an extra added extractive agent for separating the n-propanol–water mixture has not yet been published in this computer program. The main objective functions of the hybrid method are the number of minimal theoretical stages and the minimal membrane area. It can be concluded that the process can dehydrate n-propanol with a purity of 99.9 percent. Full article
(This article belongs to the Special Issue Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and Application)
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26 pages, 4948 KiB  
Article
Chemical Reaction and Internal Heating Effects on the Double Diffusive Convection in Porous Membrane Enclosures Soaked with Maxwell Fluid
by Dhananjay Yadav, Maimouna Al-Siyabi, Mukesh Kumar Awasthi, Salma Al-Nadhairi, Amna Al-Rahbi, Maryam Al-Subhi, Ravi Ragoju and Krishnendu Bhattacharyya
Membranes 2022, 12(3), 338; https://doi.org/10.3390/membranes12030338 - 18 Mar 2022
Cited by 16 | Viewed by 2659
Abstract
In this paper, the joint impact of the interior heating and chemical reaction on the double diffusive convective flow in porous membrane enclosures soaked by a non-Newtonian Maxwell fluid is investigated applying linear and nonlinear stability techniques. The porous enclosures are square, slender [...] Read more.
In this paper, the joint impact of the interior heating and chemical reaction on the double diffusive convective flow in porous membrane enclosures soaked by a non-Newtonian Maxwell fluid is investigated applying linear and nonlinear stability techniques. The porous enclosures are square, slender and rectangular. Using the linear stability analysis, the expression for the critical thermal Rayleigh–Darcy number, above which the convective movement occurs, is derived analytically in terms of associated physical parameters. A nonlinear stability examination reliant on the Fourier double series is executed to calculate the convective heat and mass transports of the arrangement. It is observed that the pattern of convective activity is oscillatory only in the occurrence of a relaxation parameter and the threshold value of the relaxation parameter for the occurrence of the oscillatory pattern depends on the other physical parameters. The onset of convective instability accelerates with the increasing chemical reacting parameter, the interior heating parameter, the solute Rayleigh–Darcy number, the Lewis number, the Vadasz number, and the relaxation parameter, while it delays with the heat capacity ratio. The convective heat and mass transfers increase with the solute Rayleigh–Darcy number, the Vadasz number, the relaxation parameter, and the aspect ratio (for rectangular enclosure), while it decreases with the heat capacity ratio and the aspect ratio (for slender enclosure). Additionally, the convective heat transfer enhances with the interior heating parameter, while the convective mass transfer enhances with the chemical reacting parameter and the Lewis number. The effects of Vadasz number, heat capacity ratio, and relaxation parameter are witnessed only on the oscillatory pattern of convection and unsteady convective heat and mass transfers. Further, some existing literature results are compared with the current findings. Full article
(This article belongs to the Special Issue Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and Application)
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11 pages, 2730 KiB  
Article
Design and Development of a Computational Tool for a Dialyzer by Using Computational Fluid Dynamic (CFD) Model
by Tuba Yaqoob, Muhammad Ahsan, Sarah Farrukh and Iftikhar Ahmad
Membranes 2021, 11(12), 916; https://doi.org/10.3390/membranes11120916 - 24 Nov 2021
Cited by 1 | Viewed by 2611
Abstract
In order to reduce the hemodialysis cost and duration, an investigation of the effect of dialyzer design and process variables on the solute clearance rate is required. It is not easy to translate the in vivo transfer process with in vitro experiments, as [...] Read more.
In order to reduce the hemodialysis cost and duration, an investigation of the effect of dialyzer design and process variables on the solute clearance rate is required. It is not easy to translate the in vivo transfer process with in vitro experiments, as it involves a high cost to produce various designs and membranes for the dialyzer. The primary objective of this study was the design and development of a computational tool for a dialyzer by using a computational fluid dynamic (CFD) model. Due to their complexity, only researchers with expertise in computational analysis can use dialyzer models. Therefore, COMSOL Inc. (Stockholm, Sweden) has made an application on membrane dialysis to study the impact of different design and process parameters on dialyzed liquid concentration. Still, membrane mathematical modeling is not considered in this application. This void hinders an investigation of the impact of membrane characteristics on the solute clearance rate. This study has developed a stand-alone computational tool in COMSOL Multiphysics 5.4 to fill this void. A review of the literature conducted shows that there are no suitable stand-alone computational tools for kidney dialysis. Very little work has been undertaken to validate the stand-alone computational tool. Medical staff in the hospitals require a computational tool that can be installed quickly and provide results with limited knowledge of dialysis. This work aims to construct a user-friendly computational tool to solve this problem. The development of a user-friendly stand-alone computational tool for the dialyzer is described thoroughly. This application simulates a mathematical model with the Finite Element Method using the COMSOL Multiphysics solver. The software tool is converted to a stand-alone version with the COMSOL compiler. The stand-alone computational tool provides the clearance rate of six different toxins and module packing density. Compared with the previous application, the stand-alone computational tool of membrane dialysis enables the user to investigate the impact of membrane characteristics and process parameters on the clearance rate of different solutes. The results are also inconsistent with the literature data, and the differences ranges are 0.09–6.35% and 0.22–2.63% for urea clearance rate and glucose clearance rate, respectively. Statistical analysis of the results is presented as mean with 95% confidence intervals (CIs) and p values 0.9472 and 0.833 of the urea and glucose clearance rates, respectively. Full article
(This article belongs to the Special Issue Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and Application)
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12 pages, 1759 KiB  
Article
Mathematical Modeling of the Phenomenon of Space-Charge Breakdown in the Galvanostatic Mode in the Section of the Electromembrane Desalination Channel
by Aminat Uzdenova and Makhamet Urtenov
Membranes 2021, 11(11), 873; https://doi.org/10.3390/membranes11110873 - 13 Nov 2021
Cited by 3 | Viewed by 1818
Abstract
One of the ways to increase the efficiency of the desalination process in membrane systems is to use intensive current modes. Recently, the phenomenon of space-charge breakdown was theoretically described for desalination under intensive current modes. The space-charge breakdown is a decrease in [...] Read more.
One of the ways to increase the efficiency of the desalination process in membrane systems is to use intensive current modes. Recently, the phenomenon of space-charge breakdown was theoretically described for desalination under intensive current modes. The space-charge breakdown is a decrease in the magnitude and size of the extended space charge regions (SCRs) of opposite signs, formed at the cation- and anion-exchange membranes in the desalination channel, when they approach each other. Therefore, this phenomenon negatively affects the intensity of electroconvection and the efficiency of mass transfer in membrane systems. We report the results of the first theoretical analysis of the space-charge breakdown in the galvanostatic electric mode, which is generally used in the research and operation of membrane systems. For this purpose, a one-dimensional model of the ion transfer of the electrolyte solution in the section of the desalination channel at the direct current is developed. The regularities of changes in the extended SCRs in the galvanostatic mode are determined. A relation is obtained for the onset time of the space-charge breakdown, which makes it possible to determine the parameters of the effective operation of the membrane system. Full article
(This article belongs to the Special Issue Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and Application)
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23 pages, 7640 KiB  
Article
Traditional Chinese Medicine Extract Properties Incorporated Energy Analysis for Membrane Concentration Processes
by Wanyu Li, Qiyuan Li, Liwei Guo, Juyan Liu, Kai Wang and Wenwei Zhong
Membranes 2021, 11(9), 673; https://doi.org/10.3390/membranes11090673 - 31 Aug 2021
Cited by 9 | Viewed by 3851
Abstract
This work focuses on the energy analysis of the membrane concentration systems that process traditional Chinese medicine extracts with dynamic properties incorporated, particularly for reverse osmosis (RO) and membrane distillation (MD) processes. The evaluation of process energy consumption was achieved by integrating the [...] Read more.
This work focuses on the energy analysis of the membrane concentration systems that process traditional Chinese medicine extracts with dynamic properties incorporated, particularly for reverse osmosis (RO) and membrane distillation (MD) processes. The evaluation of process energy consumption was achieved by integrating the empirical properties correlations of Brix and other characteristics properties of the feed (e.g., density and heat capacity). The dynamic SEC analysis for RO process was largely dependent on the feed pressure, reported at 50 kWh/m3 at feed pressure of 0.9 MPa with less than 50% water removal. The occurrence of foaming at above 50% water removal caused discrepancies between the simulated flux results and the experimentally acquired results in RO, whereas the estimated dynamic SEC for MD process did not show a strong correlation with the temperatures selected in this study, ranging from 900 to 1000 kWh/m3. This approach can be adapted into the design and zoptimization for the concentration process of other herbal extracts by membrane technologies, allowing comprehensive understanding into the energy analysis in future study. Full article
(This article belongs to the Special Issue Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and Application)
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Graphical abstract

11 pages, 2064 KiB  
Article
Numerical Simulations of Calcium Sulphate Scaling in Full-Scale Brackish Water Reverse Osmosis Pressure Vessels Using Computational Fluid Dynamics
by Weidong Mao, Xiang Zou, Zhongquan Guo, Sui Sun, Sai Ma, Shunzhi Lyv, Yan Xiao, Xinxiang Ji and Yuan Wang
Membranes 2021, 11(7), 521; https://doi.org/10.3390/membranes11070521 - 11 Jul 2021
Cited by 4 | Viewed by 4098
Abstract
Coal mine waters often have high salinity, hardness and alkalinity. The treatment of coal mine water requires careful management of multi-stage reverse osmosis (RO) systems to achieve effective recovery of water for domestic reuse, as well as zero liquid discharge to minimise the [...] Read more.
Coal mine waters often have high salinity, hardness and alkalinity. The treatment of coal mine water requires careful management of multi-stage reverse osmosis (RO) systems to achieve effective recovery of water for domestic reuse, as well as zero liquid discharge to minimise the impact to the local environment. Design of RO systems for coal mine water treatment has been limited to the use of commercial design packages provided by membrane manufacturers, which do not provide insights into the impact of operating parameters such as feedwater salinity, concentrations of sparingly soluble salts, feed pressure and their interactions with different RO modules on the fouling/scaling potential of RO membranes. This also restricts the use of novel RO products and the delivery of an optimum design based on real needs. In this work, a mathematical model was developed to simulate a standard brackish water RO pressure vessel consisting six full-size RO membrane elements, using computational fluid dynamics (CFD). The model can be used to predict the permeate flowrate, water recovery levels, as well as the spatial information of the accumulation and scaling potential of sparingly soluble salts on the membrane surface. The results obtained from the model showed good agreement with the results obtained from the commercial RO design software WAVE. The CFD model was then used to predict the scaling threshold on various positions of a full-scale RO element, at different operating conditions, using parametric simulations based on Central Composite Designs. Outputs from this work not only provide insights into the microscopic flow characteristics of multiple full-scale elements in the RO pressure vessel, but also predicts the position where scaling would occur, at different feed conditions, for any RO products. Full article
(This article belongs to the Special Issue Computational Modeling and Digitalisation in Membranes Process: Simulation, Design and Application)
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