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Membranes
Special Issues
Molecular Dynamics Simulation for Membrane Separation
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Molecular Dynamics Simulation for Membrane Separation

A special issue of Membranes (ISSN 2077-0375).

Deadline for manuscript submissions: closed (10 June 2024) | Viewed by 2256

Special Issue Editors

Dr. Sunday Temitope Oyinbo

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Guest Editor
Department of Mechanical and Electrical Systems Engineering, Faculty of Engineering, Kyoto University of Advanced Science, Kyoto 615-8577, Japan
Interests: multiscale materials modeling; molecular dynamics simulation; composite metal membrane; mechanical behavior of materials; dislocation dynamics; hydrogen embrittlement; hydrogen production/separation technology; atomic layer deposition
Dr. Ryosuke Matsumoto

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Guest Editor
Department of Mechanical and Electrical Systems Engineering, Faculty of Engineering, Kyoto University of Advanced Science, Kyoto 615-8577, Japan
Interests: solid mechanics; computational mechanics; strength and fracture of materials; atomic-level simulation
Prof. Dr. Tien-Chien Jen

E-Mail Website1 Website2
Guest Editor
Mechanical Engineering Science Department, Faculty of Engineering and the Built Environment, University of Johannesburg, Johannesburg 2006, South Africa
Interests: atomic layer deposition; cold gas dynamics spraying deposition; hydrogen generation/filtration/storage; solar cell; fuel cell; nano fabrication; nano structure and materials; renewable energies; bio-fuel
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are pleased to invite you to report your research findings in this Special Issue of Molecular Dynamics Simulation for Membrane Separation. Computational studies and molecular dynamics (MD) simulations have elucidated various aspects of membrane technology across diverse sub-sectors. Due to their intricate microporous structure and complex biochemical composition, separative membrane materials exhibit varying levels of complexity. Significantly, the incorporation of nanocomposite materials into membranes increases the complexity of the structure, particularly in the case of thin-film nanocomposites and porous separative nanocomposite materials. This complexity arises from nanoscale interactions. MD simulations, like other computational methodologies, aim to elucidate unresolved inquiries, shed light on regions of uncertainty, and offer plausible explanations and solutions.

This Special Issue aims to report how MD approaches could help to unravel the mystery of complex materials, how they interact with their environment, and how they physically, biologically, and chemically behave. MD could also be used for the investigation of current ongoing cases, or to predict the future of material science. We invite you to submit original research articles and reviews. The research areas may include (but are not limited to) molecular dynamics simulations in membrane-based:
i.    hydrogen production, separation, and storage;
ii.   fuel cell-based energy production;
iii.  gas separation and purification;
iv.  desalination, water, and wastewater treatment.

We look forward to receiving your contributions. 

Dr. Sunday Temitope Oyinbo
Dr. Ryosuke Matsumoto
Prof. Dr. Tien-Chien Jen
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 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

  • membrane separation
  • molecular dynamics simulation
  • computational
  • cell membrane
  • desalination
  • fuel cell
  • transport
  • selectivity
  • diffusivity
  • porosity
  • wastewater
  • nanocomposite membrane
  • gas separation
  • mechanical stability
  • thermal behavior

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

Published Papers (2 papers)

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Research

15 pages, 7568 KiB  
Article
Computational Analysis of Amine Functionalization in Zwitterionized Polyether Sulfone Dialysis Membranes
by Simin Nazari, Arash Mollahosseini and Amira Abdelrasoul
Membranes 2024, 14(11), 226; https://doi.org/10.3390/membranes14110226 - 29 Oct 2024
Viewed by 864
Abstract
Hemodialysis is a critical treatment for patients with end-stage renal disease (ESRD) who lack kidney transplant options. The compatibility of hemodialysis membranes is vital, as incompatibility can trigger inflammation, coagulation, and immune responses, potentially increasing morbidity and mortality among patients with ESRD. This [...] Read more.
Hemodialysis is a critical treatment for patients with end-stage renal disease (ESRD) who lack kidney transplant options. The compatibility of hemodialysis membranes is vital, as incompatibility can trigger inflammation, coagulation, and immune responses, potentially increasing morbidity and mortality among patients with ESRD. This study employed molecular dynamics simulation (MDS) and molecular docking to assess the hemocompatible properties of Polyether Sulfone (PES) membranes modified via two distinct amine functionalization techniques. The molecular docking results demonstrated that side amine functionalization exhibited a lower affinity energy (−7.6) for fibrinogen compared to the middle amine functionalization (−8.2), suggesting enhanced antifouling properties and superior hemocompatibility. Additionally, side amine functionalization formed hydrogen bonds with four amino acids, enhancing its resistance to protein adhesion compared to three amino acids in the middle amine structure. Furthermore, the molecular dynamics simulations revealed differences in water mobility, with the side amine functionalized membranes showing a lower mobility value (9.74 × 10−7) than those treated with the middle amine method (9.85 × 10−7), indicating higher water stability and potentially better patient outcomes. This study’s findings contribute to the design of more efficient and safer hemodialysis treatments by optimizing membrane materials. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulation for Membrane Separation)
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16 pages, 9231 KiB  
Article
Network Derivation of Liquid Junction Potentials in Single-Membrane System
by Andrzej Ślęzak and Sławomir M. Grzegorczyn
Membranes 2024, 14(6), 140; https://doi.org/10.3390/membranes14060140 - 13 Jun 2024
Viewed by 881
Abstract
Peusner’s network thermodynamics (PNT) is one of the more important formalisms of nonequilibrium thermodynamics used to describe membrane transport and the conversion of the internal energy of the system into energy dissipated in the environment and free energy used for the work involved [...] Read more.
Peusner’s network thermodynamics (PNT) is one of the more important formalisms of nonequilibrium thermodynamics used to describe membrane transport and the conversion of the internal energy of the system into energy dissipated in the environment and free energy used for the work involved in the transport of solution components in membrane processes. A procedure of transformation the Kedem–Katchalsky (K-K) equations for the transport of binary electrolytic solutions through a membrane to the Kedem–Katchalsky–Peusner (K-K-P) equations based on the PNT formalism for liquid junction potentials was developed. The subject of the study was a membrane used for hemodialysis (Ultra Flo 145 Dialyser) and aqueous NaCl solutions. The research method was the L version of the K-K-P formalism for binary electrolyte solutions. The Peusner coefficients obtained from the transformations of the K-K formalism coefficients for the transport of electrolyte solutions through the artificial polymer membrane were used to calculate the coupling coefficients of the membrane processes and to calculate the dissipative energy flux. In addition, the dissipative energy flux, as a function of thermodynamic forces, made it possible to investigate the energy conversion of transport processes in the membrane system. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulation for Membrane Separation)
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