Karatrantos, A., Composto, R.J., Winey, K.I. et al. (1 more author) (2019) Nanorod diffusion in polymer nanocomposites by molecular dynamics simulations. Macromolecules, 52 (6). pp. 2513-2520. ISSN 0024-9297
Abstract
Nanorod diffusion and polymer dynamics in nanocomposites were investigated by means of molecular dynamics simulations. We show that thin nanorods (spherocylinders) can diffuse much faster than that predicted by a Stokes–Einstein continuum model, similar to experiments, in the dilute nanorod regime. In entangled polymer matrices, nanorod diffusion reaches a plateau region. Increase of the nanorod diameter or aspect ratio (AR) slows its diffusion. The nanorod diffusion, at long time scales, displays a non-Gaussian behavior as is depicted by the several Gaussian peaks present in the self-part of the van Hove function. We also show that the unentangled polymer dynamics decreases in the nanocomposite due to the nanorods interfacial area.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 American Chemical Society. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Physics and Astronomy (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC) EP/G065373/2 ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC) EP/J018503/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 28 May 2019 11:13 |
Last Modified: | 28 May 2019 11:17 |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/acs.macromol.8b02141 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:146599 |