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Membranes
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Feature Papers in 'Membrane Physics and Theory'
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Feature Papers in 'Membrane Physics and Theory'

A topical collection in Membranes (ISSN 2077-0375).

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Editors

Dr. Sébastien Déon

E-Mail Website
Collection Editor
Institut UTINAM (CNRS UMR 6213), Universite Bourgogne Franche-Comte, Besancon, France
Interests: membrane processes; transport modelling; electrokinetic characterization; surface modification; water treatment
Special Issues, Collections and Topics in MDPI journals
Dr. Kang Xiao

E-Mail Website
Collection Editor
College of Resources and Environment, University of Chinese Academy of Sciences (UCAS), 19A Yuquan Road, Beijing 100049, China
Interests: membrane separation technology; membrane fouling mechanism and control; wastewater treatment and reclamation; environmental analytical methods; statistical analysis
Special Issues, Collections and Topics in MDPI journals

Topical Collection Information

Dear Colleagues,

The understandings of the various physical phenomena governing membrane performances is essential for all facets of membrane science. Within this framework, we are launching a Topical Collection entitled “Feature Papers in Physics and Theory”, in which the main topics include (but are not limited to):

  • Various theoretical approaches to understand or predict membrane separation:

Heat, mass and momentum transports, thermodynamics, kinetics, quantum mechanics, molecular dynamics, Monte Carlo simulation, neural differential equations, artificial intelligence, statistical analysis, etc.

  • Modeling of the various physicochemical mechanisms governing membrane performances:

Fouling, adsorption, absorption, liquid and gas transport, ion transport, concentration polarization, electrokinetic phenomena, electrodiffusion, colloidal interactions, molecular interactions, pH effect, overlimiting current, water splitting, etc.

  • Description of membrane properties:

Biomembranes, model membranes, organic and inorganic membranes, mechanical and thermal properties, structural properties, membrane potential, electrical double layers, etc.

  • Application of the physical concepts to solve real issues:

Water and wastewater treatment, gas purification, drinking water production, desalination, recovery of high added-value compounds, etc.

Dr. Sébastien Déon
Dr. Kang Xiao
Collection 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 collection 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.

Published Papers (3 papers)

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2025

Jump to: 2023, 2022

37 pages, 24408 KB  
Review
Molecular Dynamics Simulations of Liposomes: Structure, Dynamics, and Applications
by Ehsan Khodadadi, Ehsaneh Khodadadi, Parth Chaturvedi and Mahmoud Moradi
Membranes 2025, 15(9), 259; https://doi.org/10.3390/membranes15090259 - 29 Aug 2025
Viewed by 138
Abstract
Liposomes are nanoscale, spherical vesicles composed of phospholipid bilayers, typically ranging from 50 to 200 nm in diameter. Their unique ability to encapsulate both hydrophilic and hydrophobic molecules makes them powerful nanocarriers for drug delivery, diagnostics, and vaccine formulations. Several FDA-approved formulations such [...] Read more.
Liposomes are nanoscale, spherical vesicles composed of phospholipid bilayers, typically ranging from 50 to 200 nm in diameter. Their unique ability to encapsulate both hydrophilic and hydrophobic molecules makes them powerful nanocarriers for drug delivery, diagnostics, and vaccine formulations. Several FDA-approved formulations such as Doxil® (Baxter Healthcare Corporation, Deerfield, IL, USA), AmBisome® (Gilead Sciences, Inc., Foster City, CA, USA), and Onivyde® (Ipsen Biopharmaceuticals, Inc., Basking Ridge, NJ, USA) highlight their clinical significance. This review provides a comprehensive synthesis of how molecular dynamics (MD) simulations, particularly coarse-grained (CG) and atomistic approaches, advance our understanding of liposomal membranes. We explore key membrane biophysical properties, including area per lipid (APL), bilayer thickness, segmental order parameter (SCD), radial distribution functions (RDFs), bending modulus, and flip-flop dynamics, and examine how these are modulated by cholesterol concentration, PEGylation, and curvature. Special attention is given to curvature-induced effects in spherical vesicles, such as lipid asymmetry, interleaflet coupling, and stress gradients across the leaflets. We discuss recent developments in vesicle modeling using tools such as TS2CG, CHARMM-GUI Martini Maker, and Packmol, which have enabled the simulation of large-scale, compositionally heterogeneous systems. The review also highlights simulation-guided strategies for designing stealth liposomes, tuning membrane permeability, and enhancing structural stability under physiological conditions. A range of CG force fields, MARTINI, SPICA, SIRAH, ELBA, SDK, as well as emerging machine learning (ML)-based models, are critically assessed for their strengths and limitations. Despite the efficiency of CG models, challenges remain in capturing long-timescale events and atomistic-level interactions, driving the development of hybrid multiscale frameworks and AI-integrated techniques. By bridging experimental findings with in silico insights, MD simulations continue to play a pivotal role in the rational design of next-generation liposomal therapeutics. Full article
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2023

Jump to: 2025, 2022

19 pages, 5994 KB  
Article
Permeation Flux Prediction of Vacuum Membrane Distillation Using Hybrid Machine Learning Techniques
by Bashar H. Ismael, Faidhalrahman Khaleel, Salah S. Ibrahim, Samraa R. Khaleel, Mohamed Khalid AlOmar, Adil Masood, Mustafa M. Aljumaily, Qusay F. Alsalhy, Siti Fatin Mohd Razali, Raed A. Al-Juboori, Mohammed Majeed Hameed and Alanood A. Alsarayreh
Membranes 2023, 13(12), 900; https://doi.org/10.3390/membranes13120900 - 5 Dec 2023
Cited by 11 | Viewed by 3210
Abstract
Vacuum membrane distillation (VMD) has attracted increasing interest for various applications besides seawater desalination. Experimental testing of membrane technologies such as VMD on a pilot or large scale can be laborious and costly. Machine learning techniques can be a valuable tool for predicting [...] Read more.
Vacuum membrane distillation (VMD) has attracted increasing interest for various applications besides seawater desalination. Experimental testing of membrane technologies such as VMD on a pilot or large scale can be laborious and costly. Machine learning techniques can be a valuable tool for predicting membrane performance on such scales. In this work, a novel hybrid model was developed based on incorporating a spotted hyena optimizer (SHO) with support vector machine (SVR) to predict the flux pressure in VMD. The SVR–SHO hybrid model was validated with experimental data and benchmarked against other machine learning tools such as artificial neural networks (ANNs), classical SVR, and multiple linear regression (MLR). The results show that the SVR–SHO predicted flux pressure with high accuracy with a correlation coefficient (R) of 0.94. However, other models showed a lower prediction accuracy than SVR–SHO with R-values ranging from 0.801 to 0.902. Global sensitivity analysis was applied to interpret the obtained result, revealing that feed temperature was the most influential operating parameter on flux, with a relative importance score of 52.71 compared to 17.69, 17.16, and 14.44 for feed flowrate, vacuum pressure intensity, and feed concentration, respectively. Full article
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2022

Jump to: 2025, 2023

20 pages, 4429 KB  
Article
The Steady State Characteristics of Multicomponent Diffusion in Micro- and Mesoporous Media for Adsorbable and Nonadsorbable Species
by Katarzyna Bizon, Dominika Boroń and Bolesław Tabiś
Membranes 2022, 12(10), 921; https://doi.org/10.3390/membranes12100921 - 23 Sep 2022
Cited by 2 | Viewed by 2372
Abstract
The study addresses one of the fundamental issues in the mathematical modeling and quantitative process analysis of complex multicomponent diffusion in meso- and microporous materials. The model presented here incorporates combined molecular diffusion, Knudsen diffusion, viscous flow, and surface diffusion. A methodology and [...] Read more.
The study addresses one of the fundamental issues in the mathematical modeling and quantitative process analysis of complex multicomponent diffusion in meso- and microporous materials. The model presented here incorporates combined molecular diffusion, Knudsen diffusion, viscous flow, and surface diffusion. A methodology and algorithm for the determination of steady states of such complex diffusive processes are proposed. The adopted form of the surface diffusion model does not require the calculation of the thermodynamic factor matrix. The method was verified by comparing the profiles of the state variables with those obtained from the dynamic model for sufficiently long diffusion times. The application of the method is illustrated for two diffusion processes involving three components. In the first one, all components are subject to adsorption. In the other, one gaseous component is an inert and is therefore not adsorbed and does not participate in surface diffusion. It is shown that the presence of inerts as well as their number does not impede the application of the proposed algorithm for the determination of steady states. Full article
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