Molecular Dynamics Simulation for Membrane Separation

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 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-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.