Speeding Up Intrinsically Slow Collective Processes in Particle Simulations by Concurrent Coupling to a Continuum Description

Marcus Müller and Kostas Ch. Daoulas
Phys. Rev. Lett. 107, 227801 – Published 23 November 2011

Abstract

The difficulty to study intrinsically slow collective processes by computer simulation of particle models stems from multiple disparate time scales (e.g., stiff bonded interactions versus soft nonbonded interactions). Continuum models, which describe the system by collective variables rather than the coordinates of the individual molecular constituents, often do not suffer from this time-scale problem because the stiff microscopic degrees of freedom have been integrated out. We propose to concurrently couple these two descriptions by a heterogeneous multiscale method. We illustrate the technique by studying the Lifshitz-Slyozov coarsening mechanism in a binary polymer blend using a soft coarse-grained particle model and a Landau–Ginzburg–de Gennes free energy functional, respectively. A speedup of up to two orders of magnitudes is achieved.

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  • Received 15 August 2011

DOI:https://doi.org/10.1103/PhysRevLett.107.227801

© 2011 American Physical Society

Authors & Affiliations

Marcus Müller1,* and Kostas Ch. Daoulas1,2,3

  • 1Institut für Theoretische Physik, Georg-August-Universität, 37077 Göttingen, Germany
  • 2Max-Planck-Institut für Polymerforschung, 55128 Mainz, Germany
  • 3Innovation Lab GmbH, 69115 Heidelberg, Germany

  • *mmueller@theorie.physik.uni-goettingen.de

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Vol. 107, Iss. 22 — 25 November 2011

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