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Phys. Rev. Lett. 103, 037801 (2009) [4 pages]

Role of Distributions of Intramolecular Concentrations on the Dynamics of Miscible Polymer Blends Probed by Molecular Dynamics Simulation

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Wenjuan Liu1, Dmitry Bedrov2, Sanat K. Kumar3, Boris Veytsman4, and Ralph H. Colby1
1Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA
2Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA
3Department of Chemical Engineering, Columbia University, New York, New York 10027, USA
4Computational and Data Sciences Department, George Mason University, Fairfax, Virginia 22030, USA

Received 12 December 2008; published 14 July 2009

Using molecular dynamics simulations we show that a given monomer in a miscible polymer blend experiences broad distributions of both connectivity driven self-concentrations and thermodynamically controlled intermolecular concentration fluctuations. While these distributions should play a significant role in determining the constituent’s dynamics across the whole concentration range, the distribution of self-concentrations is particularly important in the dilute limit, where intermolecular concentration fluctuations should be absent. These conclusions allow us to rationalize the recent literature results that report the apparent self-concentration determined in the dilute limit surprisingly depended on the blend partner.

© 2009 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.103.037801
DOI:
10.1103/PhysRevLett.103.037801
PACS:
61.25.hk, 82.35.Lr, 83.80.Tc