Molecular Dynamics Simulations and Modelling on Gels

Dear Colleagues, 

We invite you to contribute to this Special Issue entitled “Molecular Dynamics Simulations and Modeling of Gels”, which focuses on molecular dynamics (MD) simulations of cross-linked gels, with applications in fields such as polymer electrolytes, biomedicine, and drug delivery systems.

The use of gels relies heavily on understanding their complex structures, behaviors, and properties at a molecular level. MD simulations provide atomistic insights that are often challenging to observe directly through experiments, making them essential for gel material development. Meanwhile, recent advancements in machine learning (ML) offer new possibilities for exploring gel materials, enabling large-scale simulations with quantum accuracy at the speed of classical MD. These simulations help elucidate the dynamics, structural properties, and interaction mechanisms within gels, thus informing the design and optimization of their new applications.

This Special Issue aims to bring together research that leverages MD simulations to expand our understanding of gels across diverse fields. We welcome contributions that demonstrate how these technologies offer transformative solutions in gel science. Of particular interest are studies that investigate the ion transport mechanisms, structure–property relationships, swelling behavior, mechanical properties, and responsive characteristics of cross-linked gels. We welcome submissions that report new results on gel applications, especially those that combine computation with experiments. 

Dr. Jingxuan Ding
Dr. Qing Huang
Dr. Tingzheng Hou
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. Gels 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.

• molecular dynamics
• coarse-grained MD
• machine learning
• cross-linked gels
• microstructure
• mechanical properties
• swelling and thermal behavior
• polymer electrolytes
• biomedical
• drug delivery