Molecular Dynamics Simulation of Polymer for Absorption and Separation Applications
A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics and Theory".
Deadline for manuscript submissions: closed (15 January 2024) | Viewed by 7735
Special Issue Editors
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
Special Issue Information
Dear Colleagues,
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
Guest Editors
Manuscript Submission Information
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Keywords
- molecular dynamics
- Monte Carlo
- diffusion
- permeability
- separation factor
- solubility
- adsorption
- polymer membranes
- polymer nanocomposites
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