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

• 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
• ISSN: 1673-565X; 1862-1775
• DOI: 10.1631/jzus.A1900530

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).