Molecular Simulations and Dynamics Analysis of Polymers
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Hybrid and Composite Crystalline Materials".
Deadline for manuscript submissions: 20 May 2025 | Viewed by 238
Special Issue Editors
Interests: quantum mechanics; polymers; modeling and simulations; 2D materials; density functional theory; molecular dynamics
Interests: molecular dynamics; electronic structure; first-principle calculations; surface stability; quantum simulations
Interests: atomistic simulation; polymer science; crystallization; phase transition; packing; Monte Carlo; molecular modeling
Interests: solid waste minimisation; cemented paste backfill; pollution reduction; recycling; first-principles calculations; molecular dynamics; artificial intelligence
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue entitled "Molecular Simulations and Dynamic Analysis of Polymers" highlights the phase transition and crystallization phenomena inherent in polymer systems. Utilizing advanced computational techniques, researchers investigate the dynamic behavior, structural properties, and interactions within polymer systems at the molecular level. The articles featured in this collection will delve into the application of cutting-edge simulation methods, including molecular dynamics and Monte Carlo simulations, to unravel the intricate molecular dynamics of polymers. The topics of interest will encompass polymer chain conformation, thermal transitions, phase behavior, and the influence of external factors on polymer properties. The insights gained from these simulations will contribute to a deeper understanding of polymer materials and hold significant implications for diverse fields, including materials science, biotechnology, and nanotechnology.
Dr. Geeta Sachdeva
Dr. Lokanath Patra
Prof. Dr. Nikos Ch. Karayiannis
Dr. Chongchong Qi
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. Crystals 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 2100 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
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molecular simulations
- polymer dynamics
- computational chemistry
- molecular dynamics
- polymer conformation
- monte carlo simulations
- polymer materials
- phase behavior
- thermal transitions
- materials science
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