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Phys. Rev. E 75, 036713 (2007) [7 pages]

Reptational dynamics in dissipative particle dynamics simulations of polymer melts

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Petri Nikunen
CSC-Scientific Computing Ltd., P.O. Box 405, FI-02101 Espoo, Finland

Ilpo Vattulainen*
Laboratory of Physics and Helsinki Institute of Physics, Helsinki University of Technology, Espoo, Finland; MEMPHYS-Center for Biomembrane Physics, University of Southern Denmark, Odense, Denmark; and Institute of Physics, Tampere University of Technology, Tampere, Finland

Mikko Karttunen†
Department of Applied Mathematics, The University of Western Ontario, London, Ontario, Canada

Received 12 December 2005; revised 6 February 2007; published 30 March 2007

Understanding the fundamental properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for topological constraints, i.e., uncrossability of chains, in polymeric liquids using the dissipative particle dynamics (DPD) method. No new length scales or forces are added. To demonstrate that this approach really prevents chain crossings, we study a melt of linear homopolymers. We show that for short chains the model correctly reproduces Rouse-like dynamics whereas for longer chains the dynamics becomes reptational as the chain length is increased—something that is not attainable using standard DPD or other coarse-grained soft potential methods.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevE.75.036713
DOI:
10.1103/PhysRevE.75.036713
PACS:
02.70.−c, 61.25.Hq, 82.20.Wt, 87.15.Aa

*Email address: vattulai@csc.fi

†URL: www.softsimu.org. Email address: mkarttu@uwo.ca

 
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