Ordered quasi-two-dimensional structure of nanoparticles in semiflexible ring polymer brushes under compression
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Molecular dynamics simulations of a coarse-grained bead-spring model of ring polymer brushes under compression are presented. Flexible polymer brushes are always disordered during compression, whereas semiflexible polymer brushes tend to be ordered under sufficiently strong compression. Further, the polymer monomer density of the semiflexible polymer brush is very high near the brush surface, inducing a peak value of the free energy near the surface. Therefore, when nanoparticles are compressed in semiflexible ring polymer brushes, they tend to exhibit a closely packed single-layer structure between the brush surface and the impenetrable wall, and a quasi-two-dimensional ordered structure near the brush surface is formed under strong compression. These findings provide a new approach to designing responsive applications.
Keywordsmolecular dynamics simulation semiflexible ring polymer brushes nanoparticle compression ordered structure
This research was financially supported by the National Natural Science Foundation of China (Grant Nos. 21374102, 21674082, and 21674096). We are grateful to the reviewers of our manuscript for their detailed and insightful comments and suggestions.
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