title: Dynamic structure of unentangled polymer chains in the vicinity of non-attractive nanoparticles.
abstract: Using coarse-grained molecular dynamics simulation, we study the motion of unentangled polymer chains dynamically confined by non-attractive nanoparticles (NPs). Both normal mode and dynamic structure factor S(q, t) analysis are adopted to analyze chain's dynamics. Relaxation behaviors of chains are found to be significantly slowed down by NPs. The relaxation times of chain's normal modes are monotonically increasing with the NP volume fraction ϕ. At the same time, chains' dynamics are becoming non-Gaussian. Inspection of S(q, t) reveals that chain's dynamics can be attributed to two 'phases', a bulk polymer phase and a confined polymer phase between NPs. The dynamics of a confined polymer is slower than that of a bulk polymer, while still exhibiting high mobility. The amount of the bulk polymer phase is found to exponentially decay with increasing ϕ. With this figure at hand, we establish a simple relationship between NP and confined/interphase polymer volume fractions. This work seems to provide the first quantitative prediction on the relationship between NP and confined/interphase polymer volume fractions.
authors.affiliation: Department of Mechanical Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-0311, USA. w-liu@northwestern.edu.
authors.forename: Ying
authors.initials: Y
authors.lastname: Li
authors.forename: Martin
authors.initials: M
authors.lastname: Kröger
authors.forename: Wing Kam
authors.initials: WK
authors.lastname: Liu
mesh_terms: D004058:Diffusion; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles / Q000737:chemistry* / Q000648:ultrastructure; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers