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Polymers 2013, 5(2), 751-832; doi:10.3390/polym5020751

Challenges in Multiscale Modeling of Polymer Dynamics

, 2
, 3
 and 1,†,‡,*
Received: 3 April 2013 / Revised: 16 May 2013 / Accepted: 30 May 2013 / Published: 13 June 2013
(This article belongs to the Special Issue Multiscale Simulations in Soft Matter)
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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.
Keywords: multiscale modeling; polymer; viscoelasticity; rheology; coarse-grained molecular dynamics; entanglement; primitive path; tube model multiscale modeling; polymer; viscoelasticity; rheology; coarse-grained molecular dynamics; entanglement; primitive path; tube model
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Li, Y.; Abberton, B.C.; Kröger, M.; Liu, W.K. Challenges in Multiscale Modeling of Polymer Dynamics. Polymers 2013, 5, 751-832.

AMA Style

Li Y, Abberton BC, Kröger M, Liu WK. Challenges in Multiscale Modeling of Polymer Dynamics. Polymers. 2013; 5(2):751-832.

Chicago/Turabian Style

Li, Ying; Abberton, Brendan C.; Kröger, Martin; Liu, Wing K. 2013. "Challenges in Multiscale Modeling of Polymer Dynamics." Polymers 5, no. 2: 751-832.

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