Modeling of Entangled Polymer Diffusion in Melts and Nanocomposites: A Review

Polymers

卷:11

KarenI. Winey¹  RussellJ. Composto¹  Nigel Clarke²  Argyrios Karatrantos³  Martin Kröger⁴ 

[1] Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, USA;

[2] Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH, UK;

[3] Materials Research and Technology, Luxembourg Institute of Science and Technology, 5, Avenue des Hauts-Fourneaux, L-4362 Esch-sur-Alzette, Luxembourg;

[4] Polymer Physics, Department of Materials, ETH Zurich, Leopold-Ruzicka-Weg 4, CH-8093 Zurich, Switzerland;

关键词: entangled polymer diffusion;    molecular dynamics;    brownian dynamics;    Monte Carlo;    slip-spring models;    mesoscale simulation;    atomistic simulation;    microscale simulation;    experiments;   

DOI  :  10.3390/polym11050876

来源: DOAJ

【 摘 要 】

This review concerns modeling studies of the fundamental problem of entangled (reptational) homopolymer diffusion in melts and nanocomposite materials in comparison to experiments. In polymer melts, the developed united atom and multibead spring models predict an exponent of the molecular weight dependence to the polymer diffusion very similar to experiments and the tube reptation model. There are rather unexplored parameters that can influence polymer diffusion such as polymer semiflexibility or polydispersity, leading to a different exponent. Models with soft potentials or slip-springs can estimate accurately the tube model predictions in polymer melts enabling us to reach larger length scales and simulate well entangled polymers. However, in polymer nanocomposites, reptational polymer diffusion is more complicated due to nanoparticle fillers size, loading, geometry and polymer-nanoparticle interactions.

【 授权许可】

Unknown