Structural and dynamical properties of thermoplastic polyurethane/fullerene nanocomposites: a molecular dynamics simulations study
Jianxiang Shen, Xue Li, Ping Li, Baoqing Shentu
Abstract
The structural and dynamical properties of TPU/C 60 nanocomposites have been investigated using atomistic molecular dynamics simulations, focusing on the glass transition, polymer mobility, polymer–C 60 interactions, and C 60 diffusion behavior.
Topics & Concepts
Thermoplastic polyurethaneGlass transitionMolecular dynamicsMaterials sciencevan der Waals forcePolymerFullereneChemical physicsComposite materialChemistryComputational chemistryMoleculeElastomerOrganic chemistryPolymer Nanocomposites and PropertiesCarbon Nanotubes in CompositesPolymer crystallization and properties