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Challenges in Multiscale Modeling of Polymer Dynamics

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Author(s): Ying Li | Brendan C. Abberton | Martin Kröger | Wing Kam Liu

Journal: Polymers
ISSN 2073-4360

Volume: 5;
Issue: 2;
Start page: 751;
Date: 2013;
Original page

Keywords: multiscale modeling | polymer | viscoelasticity | rheology | coarse-grained molecular dynamics | entanglement | primitive path | tube model

ABSTRACT
The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale modeling of polymeric materials and how these methods can help us to optimize and design new polymeric materials.
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