Recent Advances in the Design and Molecular Dynamics Simulations of Polymeric Materials
A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics and Theory".
Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 2602
Special Issue Editors
Interests: computation chemistry; molecular dynamics; Monte Carlo; complex materials; nanomaterials; self-assembly and aggregation;
Special Issue Information
Dear colleagues,
The structural determination of polymeric materials is often hampered by its inner complexity, featuring large segments of amorphous organization, interspersed by areas of crystallized materials of variable sizes. Such inner disorganization makes it extremely complicated to comprehend their molecular structure and hinders the design of new polymeric materials of specific and advanced applications. Molecular simulations, specifically Molecular Dynamics, arise as a powerful alternative tool to understand, at the atomistic level, the physic-chemical basis that determine those properties that will encompass their practical use. In this Special Issue, we present the latest advances on the use of molecular dynamics to characterize the organization of such materials, from which most key properties stem. The main aim is to demonstrate how the combination of experimental information with the simulation of polymeric systems allows one to increase the understanding and development of new advanced materials of better applicability in fields, such as materials science nanotechnology, biomedicine, molecular biology, or pharmaceutics. Not only does this Special Issue focus on what Molecular Dynamics can contribute but also in the combination of the technique with others that belong to the field of Computational Chemistry in order to show how the in silico approach boosts the progress in the discipline.
Dr. David Zanuy
Dr. Guillem Revilla-López
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. 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.
Keywords
- molecular dynamics
- ultrastructure of polymers
- synergic development
- relation structure, dynamics, and properties
- new algorithms for polymers
- new force fields for polymers
