Rheology, rupture, reinforcement and reversibility: Computational approaches for dynamic network materials

Chiara Raffaelli, Anwesha Bose, Cyril H.M.P. Vrusch, Simone Ciarella, Theodoros Davris, Nicholas B. Tito, Alexey V. Lyulin, Wouter G. Ellenbroek, Cornelis Storm

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

4 Citations (Scopus)

Abstract

The development of high-performance polymeric materials typically involves a trade-off between desirable properties such as processability, recyclability, durability, and strength. Two common strategies in this regard are composites and reversibly cross-linked materials. Making optimal choices in the vast design spaces of these polymeric materials requires a solid understanding of the molecular-scale mechanisms that determine the relation between their structure and their mechanical properties. Over the past few years, a wide range of computational techniques has been developed and employed to model these mechanisms and build this understanding. Focusing on approaches rooted in molecular dynamics, we present and discuss these techniques, and demonstrate their use in several physical models of novel polymer-based materials, including nanocomposites, toughened gels, double network elastomers, vitrimers, and reversibly cross-linked semiflexible biopolymers.

Original languageEnglish
Title of host publicationSelf-healing and self-recovering hydrogels
EditorsConstantino Creton, Oguz Okay
Place of PublicationCham
PublisherSpringer
Pages63-126
Number of pages64
ISBN (Electronic)978-3-030-54556-7
ISBN (Print)978-3-030-54555-0
DOIs
Publication statusPublished - 14 Jun 2020

Publication series

NameAdvances in Polymer Science
Volume285
ISSN (Print)0065-3195
ISSN (Electronic)1436-5030

Funding

Acknowledgements Parts of this work were executed under the research programmes ‘Understanding the viscoelasticity of elastomer-based nanocomposites’ (VEC), the Stichting Nationale Computerfaciliteiten (National Computer Facilities Foundation, NCF), the research programme on Marginal Soft Matter (FOM12CSM01) and the ‘Projectruimte’ project 15PR3223 financed by the Netherlands Organization for Scientific Research (NWO) and also under the research programme on Computational Sciences for Energy Research (14CSER005), which is financed by the Netherlands Organization for Scientific Research (NWO) and Royal Dutch Shell.

FundersFunder number
National Computer Facilities Foundation
Stichting Nationale Computerfaciliteiten
Shell
Nano-Convergence FoundationFOM12CSM01, 15PR3223
Nederlandse Organisatie voor Wetenschappelijk Onderzoek14CSER005

    Keywords

    • Dynamic networks
    • Mechanical properties
    • Mechanical reinforcement
    • Modelling
    • Nanocomposites
    • Polymer materials
    • Simulation

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