Effects of chain stiffness and shear flow on nanoparticle dispersion and distribution in ring polymer melts

The dispersion behavior and spatial distribution of nanoparticles (NPs) in ring polymer melts are explored by using molecular dynamics (MD) simulations. As polymer-NP interactions increase, three general categories of polymer-mediated NP organization are observed, namely, contact aggregation, bridgi...

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Bibliographic Details
Published in:Journal of Zhejiang University. A. Science 2020-03, Vol.21 (3), p.229-239
Main Authors: Wang, Dan, Li, Feng-qing, Wang, Xiang-hong, Li, Shi-ben, He, Lin-li
Format: Article
Language:English
Subjects:
Agglomeration
Civil Engineering
Classical and Continuum Physics
Dispersion
Engineering
Industrial Chemistry/Chemical Engineering
Mechanical Engineering
Melts
Molecular dynamics
Nanocomposites
Nanoparticles
Polymer melts
Polymers
Shear flow
Spatial distribution
Stiffness
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Summary:The dispersion behavior and spatial distribution of nanoparticles (NPs) in ring polymer melts are explored by using molecular dynamics (MD) simulations. As polymer-NP interactions increase, three general categories of polymer-mediated NP organization are observed, namely, contact aggregation, bridging, and steric dispersion, consistent with the results of equivalent linear ones in previous studies. In the case of direct contact aggregation among NPs, the explicit aggregation-dispersion transition of NPs in ring polymer melts can be induced by increasing the chain stiffness or applying a steady shear flow. Results further indicate that NPs can achieve an optimal dispersed state with the appropriate chain stiffness and shear flow. Moreover, shear flow cannot only improve the dispersion of NPs in ring polymer melts but also control the spatial distribution of NPs into a well-ordered structure. This improvement becomes more evident under stronger polymer-NP interactions. The observed induced-dispersion or ordered distribution of NPs may provide efficient access to the design and manufacture of high-performance polymer nanocomposites (PNCs).
ISSN:1673-565X
1862-1775
DOI:10.1631/jzus.A1900530