Whitley, DM and Adolf, DB (2010) Barrier properties of polyethylene terephthalate, atactic polypropylene, and cis-1,4-polybutadiene via molecular dynamics simulation. Soft Matter, 7 (6). 2981 - 2988 (8). ISSN 1744-683X
Abstract
Parallel molecular dynamics simulations have been carried out to determine the permeability of O₂, N₂,and CO₂ through polyethylene terephthalate, polypropylene and cis-1,4-polybutadiene. 3-dimensional (bulk) and 2-dimensional (film) periodic samples of the polymer were utilised, with the 2D film being used in two different approaches designed to probe either solubility or permeability directly. Solubility was also estimated via a particle insertion technique. The molecular descriptions for both polymer and gas and the analysis method were verified against experimental data. Analysis of the simulation results was via inter-comparison between different gases, polymers, and simulation methods. In addition, the benefits and potential shortcomings of the different simulation techniques are discussed.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2010 Royal Society of Chemistry. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Gas Transport, Permeation, Thin Polymer Film, PBD, PP, PET, Polyethylene Terephthalate, Polybutadiene, Polypropylene, Simulation |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 15 Dec 2011 14:59 |
Last Modified: | 08 Aug 2017 15:41 |
Published Version: | http://dx.doi.org/10.1039/c0sm01086c |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/c0sm01086c |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:43516 |