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

1
Materials Research and Technology, Luxembourg Institute of Science and Technology, 5, Avenue des Hauts-Fourneaux, L-4362 Esch-sur-Alzette, Luxembourg
2
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, USA
3
Polymer Physics, Department of Materials, ETH Zurich, Leopold-Ruzicka-Weg 4, CH-8093 Zurich, Switzerland
4
Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH, UK
*
Authors to whom correspondence should be addressed.
Polymers 2019, 11(5), 876; https://doi.org/10.3390/polym11050876
Received: 8 March 2019 / Revised: 6 May 2019 / Accepted: 9 May 2019 / Published: 14 May 2019
(This article belongs to the Special Issue Theory and Simulations of Entangled Polymers)
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Abstract

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. View Full-Text
Keywords: entangled polymer diffusion; molecular dynamics; brownian dynamics; Monte Carlo; slip-spring models; mesoscale simulation; atomistic simulation; microscale simulation; experiments entangled polymer diffusion; molecular dynamics; brownian dynamics; Monte Carlo; slip-spring models; mesoscale simulation; atomistic simulation; microscale simulation; experiments
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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MDPI and ACS Style

Karatrantos, A.; Composto, R.J.; Winey, K.I.; Kröger, M.; Clarke, N. Modeling of Entangled Polymer Diffusion in Melts and Nanocomposites: A Review. Polymers 2019, 11, 876.

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