Published January 1, 2021 | Version v1
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Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes

  • 1. Middle East Tech Univ, Dept Micro & Nanotechnol, Dumlupinar Blvd 1, TR-06800 Ankara, Turkey
  • 2. Middle East Tech Univ, Dept Phys, Dumlupinar Blv 1, TR-06800 Ankara, Turkey
  • 3. Middle East Tech Univ, Dept Aerosp Engn, Dumlupinar Blv 1, TR-06800 Ankara, Turkey
  • 4. Univ Trieste, Dipartimento Sci Chim & Farmaceut, Via L Giorgieri 1, I-34127 Trieste, Italy

Description

The interface of polyetheretherketone (PEEK) with carbon nanotubes (CNTs) and graphene is investigated using density functional theory and molecular dynamics within the REAXFF-lg interatomic interaction framework. The dependence of PEEK adsorption energy on the polymer chain length, temperature, starting adsorption configuration of the fully stretched conformation, and on the nature of the substrate was investigated. Overall, the interface between graphene and the polymers yield larger adsorption energies than the CNTs. Adsorption energies decrease with increasing temperature while for the CNT substrates, there is a slight dependence on the initial relative orientation between the nanotubes and the extended polymer chain. This is the first study on this interface, to the best of the authors' knowledge, with such a wide spectrum of relevant variables.

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