Dear Colleagues,

Computational modeling techniques, including first-principles calculations and molecular dynamics simulations, have been emerging as the most powerful and efficient tools for providing a scientific understanding to elucidate experimentally observed phenomena and offering alternative ways for materials characterization, design and property prediction. In the field of polymer science and technology, these techniques are more and more frequently adopted to investigate the structure–property relationship and various physical and chemical processes. With the help of first-principles calculations, more accurate descriptions of the interactions between the atoms can be obtained for polymers themselves, as well as their interactions with other spices at the electron level, which is significant for the investigation of  electrical, thermal and chemical properties, such as electrical conductivity and chemcial adsorption. Precise atomic potential functions for the interactions of the polymers with their enhancing fillers (e.g., graphene, carbon nanotubes, and h-BN) can also be constructed. Molecular dynamics simulations, on the other hand, are helpful in obtaining detailed information regarding the interactions and deformations of polymer chains at the atomtic level when exposed to external mechanical or thermal loadings. The cross-linking configurations,  deformation patterns, melting and solidification, crystallization and phase changes can, thus, be well characterized. This Special Issue is aimed at collecting cutting-edge original research papers and reviews on the latest advances in the application of first-principles calculations and molecular dynamics simulations in the research of polymers. The topic themes include the development of interatomic potential functions, coarse grained methods, hybrid/multiscale methods of micro/meso/macro simulations, property–structure relation prediction, modelling of processes (e.g., mechanical deformation, phase changes and chemial adsorption), etc.

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.

• First-principles calculation
• Molecular dynamics simulation
• Coarse grained modelling
• Hybrid/multiscale methods
• Property-structure relation
• Process modelling