Challenges in multiscale modeling of polymer dynamics

Ying Li, Brendan C. Abberton, Maartin Kröger, Wing Kam Liu*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

143 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)751-832
Number of pages82
JournalPolymers
Volume5
Issue number2
DOIs
StatePublished - 2013

Keywords

  • Coarse-grained molecular dynamics
  • Entanglement
  • Multiscale modeling
  • Polymer
  • Primitive path
  • Rheology
  • Tube model
  • Viscoelasticity

ASJC Scopus subject areas

  • Chemistry(all)
  • Polymers and Plastics

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