Computational Modeling and Simulations of Polymers

Dear Colleagues,

Progress in modelling and simulation is crucial for an improved understanding of polymers. Although purely theoretical work has established the foundations of polymer science, the variety and complexity of polymer structures and systems can only be fully understood with the help of numerical simulations. Historically, the design of very simple polymer models in lattices has been successfully used to predict or verify basic scaling laws, such as the one that describes the dependence between size and number of monomers, or molecular weight. Nowadays, there are a growing number of problems requiring simulation work. Although lattice, bead-spring or freely jointed bead models are still being used to investigate general features of different types of polymeric systems, more realistic representations are needed in many other instances to understand the properties of specific polymers as well as to explore their potential applications. Hyperbranched polymers and dendrimers constitute nanostructures with significant applications, including drug carrying and delivering, that can only be properly addressed through fully atomistic simulation including solvent molecules. Coarse-grained models, where several atoms or atomic groups are included in simplified units, are useful to provide specific chemical details without involving as much computation as purely atomistic models.

This Special Issue offers a broad spectrum of polymer simulations, considering different models and addressing a variety of current interests in terms of systems and applications. Namely, simulation on polymers as drug carriers, compatibilization of polymer mixtures, behaviour of polymer nanostructures under different solvent conditions, physical properties of polymers under stress or physical constrains, formation of the glass state and crystallization and the study of complex systems composed of polymers and nano-objects are included on the list of considered topics.

Prof. Dr. Juan J. Freire
Prof. Dr. Costas H. Vlahos
Guest Editors

Manuscript Submission Information

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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.