Morphology-induced dielectric enhancement in polymer nanocomposites

Bing Zhang, Xin Chen, Wenchang Lu, Q. M. Zhang, J. Bernholc

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

The mechanism of the recently discovered enhancement of dielectric properties in dilute polymer-nanoparticle composites is investigated by experiments and computer simulations. We show that the weakening of the hydrogen bonds between the nanoparticles and the polymer chains reduces the polymer-nanoparticle composite's dielectric enhancement. The subsequent multiscale simulations investigate the attachment of solvated highly dipolar polymers to oxide nanoparticles, which leads to deposition of nanoparticle-polymer blobs during solution casting and a reduced density compared to a neat polymer film. Coarse-grained simulations of nanocomposite morphology are followed by molecular dynamics and density functional theory calculations of permittivities. The increased free volume in the nanocomposite enables easier reorientation of monomer dipoles with an applied electric field, and thus a higher dielectric permittivity. The numerical results are in excellent agreement with experimental data for PEEU and PEI nanocomposites.

Original languageEnglish (US)
Pages (from-to)10933-10942
Number of pages10
JournalNanoscale
Volume13
Issue number24
DOIs
StatePublished - Jun 28 2021

All Science Journal Classification (ASJC) codes

  • General Materials Science

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