Abstract
Molecular dynamics (MD) simulation studies of the interface between poly(ethylene oxide) (PEO) and TiO2 have been performed at 423 K using a quantum chemistry-based force field. MD simulations revealed that the PEO density is significantly perturbed by TiO2 surfaces, forming layers of highly dense polymer (compared to the bulk melt) that persisted up to 15 A from the surface. Conformational and structural relaxations of the interfacial PEO were found to be dramatically slower than those of bulk PEO. These effects are attributed to an intrinsic slowing down of PEO dynamics and increased dynamic heterogeneity of the interfacial polymer. The surface structure and electrostatic interactions between PEO and TiO2, rather than the increased polymer density at the TiO2 surface, determine the nature of PEO relaxation at the TiO2 interface.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
