Computational Advances in Mixed Matrix Membranes for Separation Technologies

Dear Colleagues,

We welcome original research articles and comprehensive reviews that utilize computational techniques to advance the understanding and design of Mixed Matrix Membranes (MMMs) for separation processes. Contributions may include, but are not limited to, the following topics:

• Molecular-level simulations: Studies employing molecular dynamics (MD), Monte Carlo (MC), or density functional theory (DFT) to investigate filler-polymer interactions, polymer chain dynamics, interfacial compatibility, and gas sorption/diffusion at the atomic scale.
• Mesoscale and multiscale modeling: Approaches such as coarse-grained simulations, phase field modeling, or dissipative particle dynamics (DPD) to capture interfacial morphology, filler dispersion, and the evolution of membrane microstructure.
• Continuum modeling and transport simulations: Approaches such as finite element modeling (FEM), lattice Boltzmann methods, or analytical models used to describe macroscopic transport behavior and permeation selectivity. These methods can capture the impact of structural and operational factors, including defects, fouling, surface roughness, and plasticization, on overall membrane performance.
• Data-driven and machine learning methods: Applications of artificial intelligence to predict structure–property relationships, screen MMM compositions, or optimize membrane performance metrics.

Submissions that also integrate simulations with experimental validation, or offer predictive design guidelines for MMMs tailored to applications such as CO₂ capture, wastewater treatment, gas separation, ion separation, pervaporation, and organic solvent nanofiltration, are especially encouraged.

Dr. Gloria Monsalve-Bravo
Guest Editors

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. 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.