Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations.

ABSTRACT: Carbon nanotubes (CNTs) and thermoplastic polyurethane (TPU) nanocomposites have emerged as promising materials for various applications in the field of nanotechnology. An understanding of the thermodynamic and structural properties is of fundamental significance in designing and fabricating CNT/TPU nanocomposites with desired properties. To this end, this work has employed atomistic molecular dynamics (MD) simulations to study the thermal properties and interfacial characteristics of TPU composites filled with pristine or functionalized single-walled carbon nanotubes (SWNTs). Simulations reveal that the introduction of SWNTs suppresses TPU chain dynamics and favors the hydrogen bond formation induced by the wrapping of TPU chains around SWNTs, leading to an increase of glass transition te

SUBMITTER: Shen J 

PROVIDER: S-EPMC10336647 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature