Computational Advances in Mixed Matrix Membranes for Separation Technologies
A special issue of Membranes (ISSN 2077-0375). This special issue belongs to the section "Membrane Fabrication and Characterization".
Deadline for manuscript submissions: 20 January 2026 | Viewed by 19
Special Issue Editor
Special Issue Information
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
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Keywords
- mixed matrix membranes
- computational modeling
- molecular simulation
- multiscale modeling
- machine learning
- transport mechanisms
- membrane design
- gas separation
- water treatment
- ion separation
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