Molecular-dynamics simulation of model polymer nanocomposite rheology and comparison with experiment

Kairn, Tanya, Daivis, Peter J., Ivanov, Ivan, & Bhattacharya, Sati N. (2005) Molecular-dynamics simulation of model polymer nanocomposite rheology and comparison with experiment. Journal of Chemical Physics, 123(194905), pp. 1-7.

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The shear-rate dependence of viscosity is studied for model polymer melts containing various concentrations of spherical filler particles by molecular-dynamics simulations, and the results are compared with the experimental results for calcium-carbonate-filled polypropylene. Although there are some significant differences in scale between the simulated model polymer composite and the system used in the experiments, some important qualitative similarities in shear behavior are observed. The trends in the steady-state shear viscosities of the simulated polymer-filler system agree with those seen in the experimental results; shear viscosities, zero-shear viscosities, and the rate of shear thinning are all seen to increase with filler content in both the experimental and simulated systems. We observe a significant difference between the filler volume fraction dependence of the zero-shear viscosity of the simulated system and that of the experimental system that can be attributed to a large difference in the ratio of the filler particle radius to the radius of gyration of the polymer molecules. In the simulated system, the filler particles are so small that they only have a weak effect on the viscosity of the composite at low filler volume fraction, but in the experimental system, the viscosity of the composite increases rapidly with increasing filler volume fraction. Our results indicate that there exists a value of the ratio of the filler particle radius to the polymer radius of gyration such that the zero-shear-rate viscosity of the composite becomes approximately independent of the filler particle volume fraction.

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28 citations in Web of Science®
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ID Code: 6406
Item Type: Journal Article
Refereed: Yes
Keywords: polymer rheology, nanocomposites, shear flow, non, equilibrium molecular dynamics
DOI: 10.1063/1.2110047
ISSN: 0021-9606
Divisions: Past > QUT Faculties & Divisions > Faculty of Science and Technology
Copyright Owner: Copyright 2005 American Institute of Physics
Copyright Statement: Reproduced in accordance with the copyright policy of the publisher.
Deposited On: 09 Mar 2007 00:00
Last Modified: 29 Feb 2012 13:30

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