Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes

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