Special Issue "Molecular Dynamics Simulation of Polymer for Absorption and Separation Applications"
Deadline for manuscript submissions: 15 January 2024 | Viewed by 2506
Interests: atomistic simulation; Monte Carlo methods; coarse-graining; polymer membranes; gas separation; thin films; drug delivery; polymer nanocomposites
Interests: simulations; micelles; brushes; polyelectrolytes
Special Issues, Collections and Topics in MDPI journals
Adsorption and separation are highly efficient processes that are widely used in diverse applications ranging from wastewater treatment, desalination, and forward and reverse osmosis to natural gas purification and hydrogen storage. Polymer membranes and nanocomposites are a class of materials that are appealing candidates in the aforementioned applications due to their unique attributes, such as the existence of easily modifiable functional groups, as well as their high thermal and mechanical stability. Molecular dynamics simulations constitute an invaluable tool for the study of such processes as they can successfully complement experimental approaches and shed light on mechanism operations at the molecular level, such as polymer–penetrant interactions and penetrant transport in the polymer matrix micro-cavities. On these grounds, this Special Issue invites the submission of manuscripts which present recent developments in this field, through the use of various computational methods, such as equilibrium and non-equilibrium molecular dynamics, (kinetic) Monte Carlo, as well as multiscale techniques. Contributions which present complementary experimental and numerical approaches are particularly welcome.
Dr. Ioannis Tanis
Prof. Dr. Costas H. Vlahos
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. Polymers is an international peer-reviewed open access semimonthly 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 2700 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.
- molecular dynamics
- Monte Carlo
- separation factor
- polymer membranes
- polymer nanocomposites