Simulation and Calculation of Polymer Composite Materials—2nd Edition

Dear Colleagues,

Due to their disordered out-of-equilibrium nature, polymeric solids exhibit a complex structure–property relationship that challenges the rational design of polymer materials and their products with tailored properties. By adding extra phases into the polymeric matrix, polymer composites feature an increasing extent of structural complexity, which, in turn, significantly enhances the tunability of their properties but renders their rational design even harder. With the recent advances in computational materials science, physics- and data-driven modeling—including simulations and machine learning—offer an attractive opportunity to revisit these challenges facing polymer composite design.

In this Special Issue, we invite contributions that address several aspects pertaining to the modeling and inverse design of polymer composites, including those that decipher the structure–property relationship of polymeric solids by conventional modeling tools (such as molecular dynamics simulations and finite element analysis), develop new simulation schemes to predict polymer properties by simplifying the underlying physics, build surrogate simulation engines of polymer composites by machine learning, and combine high-throughput simulations and machine learning to accelerate the discovery of novel polymer materials. More broadly, any original contributions (including reviews) relevant to rationalizing the computational modeling of polymer composites and their inverse design are welcome. We hope this Special Issue will modestly help stimulate new developments in that direction.

Dr. Han Liu
Dr. Zhenhua Wei
Dr. Kuzmanović Maja
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 250 words) can be sent to the Editorial Office for assessment.

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.