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Quantifying the Effect of Polymer Blending through Molecular Modelling of Cyanurate Polymers.

Crawford, AO, Hamerton, I, Cavalli, G and Howlin, BJ (2012) Quantifying the Effect of Polymer Blending through Molecular Modelling of Cyanurate Polymers. PLoS One, 7 (9).

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Modification of polymer properties by blending is a common practice in the polymer industry. We report here a study of blends of cyanurate polymers by molecular modelling that shows that the final experimentally determined properties can be predicted from first principles modelling to a good degree of accuracy. There is always a compromise between simulation length, accuracy and speed of prediction. A comparison of simulation times shows that 125ps of molecular dynamics simulation at each temperature provides the optimum compromise for models of this size with current technology. This study opens up the possibility of computer aided design of polymer blends with desired physical and mechanical properties.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
Crawford, AO
Hamerton, I
Cavalli, G
Howlin, BJ
Date : 2012
Identification Number : 10.1371/journal.pone.0044487
Additional Information : Created under the Creative Commons License which allows anyone to download, reuse, reprint, modify, distribute, and/or copy the content as long as the original authors and source are cited.
Depositing User : Symplectic Elements
Date Deposited : 19 Apr 2013 13:49
Last Modified : 31 Oct 2017 15:03

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