Carbon nanotubes (CNTs) have been used as reinforcing agents for polymers, however, these mixtures form stable aggregates, which complicates dispersing the CNTs in the polymeric matrix. A popular method to overcome this issue is by functionalizing the CNTs with chemical groups that are compatible with the polymeric matrix. Therefore, knowledge of the specific type of functional group and its intermolecular interactions with a given CNT would be useful to achieve a proper CNT dispersion in the polymeric matrices. Non-covalent interactions analysis (NCI) and functional group symmetry-adapted perturbation theory (F-SAPT) calculations were performed to study intermolecular interactions of several single-walled carbon nanotubes (SWCNT) functionalized with carboxyl (-COOH), amine (-NH2), hydroxyl (-OH) and phenyl (-Ph) groups, interacting with a polyethylene terephthalate (PET) chain. We identified hydrogen bonds (HBs) between donors from the functional groups on the SWCNT (-OH, -COOH and -NH2) and acceptors (carbonyl oxygens) on the PET chain. Additional attractive interactions were observed between the aromatic groups in the PET polymer chain and the SWCNT (PET/SWCNT-Ph and PET/SWCNT interfaces). Details of the intermolecular interactions calculated with NCI and SAPT will be presented.

Computational investigation of intermolecular interactions between functionalized single-walled carbon nanotubes and polyethylene terephthalate

255th National Meeting (2018)

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