Theory and Simulations of Entangled Polymers

Dear Colleague,

Polymers continue to fascinate people with their intriguing properties and continuous application in new fields in all aspects of our life. Most of these properties have their origin in the macromolecular nature of the constituent molecules. Chain connectivity and chain uncrossability give rise to the development of topological constraints in macromolecular systems, collectively known as entanglements, which govern to a large extent the relation between structure, properties, processing, and performance of the corresponding materials. The last years have witnessed a tremendous progress in the field, driven mostly by new applications of polymers. We mention, for example, the renewed interest in polymer nanocomposites, polymer networks, associating polymers, polymer blends, and ring polymers. Understanding the behaviour of entangled polymer chains, both under equilibrium and under flow conditions at several levels (ranging from the microscopic to the macroscopic level), forms the basis for a more efficient, rational, and economical design of new products and processes for specific applications in several new technologies where polymers are used.

Recognizing the importance of theory and simulations in understanding the properties of polymers across scales and under a variety of conditions, this Special Issue of Polymers invites contributions addressing several aspects of entangled macromolecular systems, such as the formulation of new constitutive modelling, the study of entanglement dynamics under flow, the development of new hierarchical or multi-scale strategies to address more complicated systems than pure homopolymers, such as nanocomposites, associating polymers, and self-assembled systems, nonequilibrium simulation methodologies satisfying the fundamental laws of nonequilibrium thermodynamics and statistical mechanics, well-founded coarse-graining schemes for speeding up the simulations under both equilibrium and nonequilibrium conditions, new theoretical developments and simulations advancing our knowledge of ring polymers, new methods for computing rare events, approaches for predicting chain organization and morphology or self-assembly in nanostructured polymers, etc.. The above list is only indicative and by no means exhaustive; any original theoretical or simulation work or review article on the role of entanglements in polymer dynamics is welcome. We hope that these contributions will address a variety of systems, including linear and nonlinear polymer architectures, polymer solutions, polymer blends, copolymers, semi-conductive conjugate polymers, polymeric networks, polymer hydrogels, polymer nanocomposites, multicomponent polymeric systems, and polymers for biological or medical applications.

Prof. Vlasis Mavrantzas
Dr. Pavlos Pavlos Stephanou
Guest Editors

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