Mathematical and Computational Modelling in Membrane Separations: From Preparation to Processes

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

Deadline for manuscript submissions: 30 April 2025 | Viewed by 878

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Guest Editor
Institute for Materials and Processes, School of Engineering, University of Edinburgh, Edinburgh EH9 3FB, UK
Interests: molecular simulations; equations of state; data-driven modelling; membranes for gas separation; transport properties; glassy polymers; mixed matrix membranes

Special Issue Information

Dear Colleagues,

We are pleased to invite you to submit your manuscript to the Special Issue "Mathematical and Computational Modelling in Membrane Separations: From Preparation to Processes".

In the portfolio of technologies available for green processes and net-zero solutions, membrane separations offer a sustainable alternative to energy-intensive processes. Detailed knowledge of the performance of membrane materials over wide operating ranges is a necessary prerequisite for the design of efficient membrane processes. Mathematical and computational analysis can greatly support membrane material and process design, and can help to compact the lab-to-market cycle of innovative solutions.

This Special Issue is dedicated to recent advances in all aspects of modelling in membrane science and engineering, from the rationalisation of manufacturing protocols to tailor end-use performance, to the development of transport models, and to membrane process control and optimisation. Macroscopic, molecular, and data-driven approaches are of interest, as well as multi-scale strategies and novel hybrid methods combining physics-based and data-driven approaches.

We welcome both original research and review/perspective articles that offer valuable insights into the future trajectory of the field and propose directions for its advancement. Contributions focusing on the integration of sustainability principles within computational analysis and their implications for the development and application of membranes are highly encouraged.

We look forward to receiving your manuscripts.

Dr. Eleonora Ricci
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

  • transport models
  • membrane properties prediction
  • membrane process optimisation
  • numerical simulations
  • thermodynamic modelling
  • computational fluid dynamics (CFD)
  • molecular modelling
  • data-driven modelling
  • multi-scale models
  • structure–processing–property relationships

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Published Papers (1 paper)

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Research

30 pages, 4960 KiB  
Article
Modelling Gas Transport in Multiphasic Materials: Application to Semicrystalline Membranes
by Lorenzo Merlonghi, Marco Giacinti Baschetti and Maria Grazia De Angelis
Membranes 2025, 15(3), 76; https://doi.org/10.3390/membranes15030076 - 2 Mar 2025
Viewed by 432
Abstract
The description of gas permeation across heterogeneous materials has been studied with many methods, mainly focusing on composites with high aspect ratios and low filler volume fractions. In the present work, the extension of these approaches to semicrystalline polymers is studied, considering a [...] Read more.
The description of gas permeation across heterogeneous materials has been studied with many methods, mainly focusing on composites with high aspect ratios and low filler volume fractions. In the present work, the extension of these approaches to semicrystalline polymers is studied, considering a wide range of crystalline volume fractions to tackle applications ranging from membranes to barrier materials. A numerical approach focused on tortuosity effects related to the presence of impermeable crystalline domains was considered. Algorithms based on random sequential adsorption and Voronoi tessellation were used to reproduce the morphology of semicrystalline polymers. The flux reduction across the microstructures generated due to the presence of impermeable crystals was calculated by solving local mass balance through a finite volume method. Using this strategy, it was possible to investigate the effect of crystallites’ arrangement, size distribution, orientation and shape on the relative permeability and the tortuosity of semicrystalline membranes. The results were analyzed considering existing macroscopic models and new analytical equations were proposed in order to account on such morphological effects for the prediction of the tortuosity in semicrystalline polymers. Full article
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