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. 2016 Jan 28;120(3):572-82.
doi: 10.1021/acs.jpcb.5b09551. Epub 2016 Jan 14.

Entropic Interactions in Semiflexible Polymer Nanocomposite Melts

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Entropic Interactions in Semiflexible Polymer Nanocomposite Melts

Yangwei Jiang et al. J Phys Chem B. .

Abstract

By employing molecular dynamics simulations, we explored the effective depletion zone for nanoparticles (NP) immersed in semiflexible polymer melts and calculated the entropic depletion interactions between a pair of NPs in semiflexible polymer nanocomposite melts. The average depletion zone volumes rely mainly on polymer chain stiffness and increase with chain stiffness increasing. In the semiflexible polymer nanocomposite melts, the entropic depletion interactions are attractive and anisotropic, and increase with chain stiffness increasing. Meanwhile, the attractive interactions between NPs and polymers can also affect strongly the entropic depletion interactions. For the semiflexible polymer nanocomposite melts in the athermal system, the entropic depletion interactions change from anisotropic to isotropic when the NP/polymer interactions increase. For NPs in the rodlike polymer melts, a mixture structure of contact/"bridging" aggregations for NPs is formed at a strong attractive NP/polymer interaction. Our calculations can provide an effective framework to predict the morphology of NPs immersed in semiflexible polymer melts.

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