Ab Initio Investigation of Polyethylene Glycol Coating of TiO₂ Surfaces.

ABSTRACT: In biomedical applications, TiO₂ nanoparticles are generally coated with polymers to prevent agglomeration, improve biocompatibility, and reduce cytotoxicity. Although the synthesis processes of such composite compounds are well established, there is still a substantial lack of information on the nature of the interaction between the titania surface and the organic macromolecules. In this work, the adsorption of polyethylene glycol (PEG) on the TiO₂ (101) anatase surface is modeled by means of dispersion-corrected density functional theory (DFT-D2) calculations. The two extreme limits of an infinite PEG polymer [-(OCH₂CH₂) _n ], on one side, and of a short PEG dimer molecule [H(OCH₂CH₂)₂OH], on th

SUBMITTER: Selli D 

PROVIDER: S-EPMC5204207 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature