Control of density fluctuations in atomistic-continuum simulations of dense liquids

E. M. Kotsalis, J. H. Walther, and P. Koumoutsakos
Phys. Rev. E 76, 016709 – Published 30 July 2007

Abstract

We present a control algorithm to eliminate spurious density fluctuations associated with the coupling of atomistic and continuum descriptions for dense liquids. A Schwartz domain decomposition algorithm is employed to couple molecular dynamics for the simulation of the atomistic system with a continuum solver for the simulation of the Navier-Stokes equations. The lack of periodic boundary conditions in the molecular dynamics simulations hinders the proper accounting for the virial pressure leading to spurious density fluctuations at the continuum-atomistic interface. An ad hoc boundary force is usually employed to remedy this situation. We propose the calculation of this boundary force using a control algorithm that explicitly cancels the density fluctuations. The results demonstrate that the present approach outperforms state-of-the-art algorithms. The conceptual and algorithmic simplicity of the method makes it suitable for any type of coupling between atomistic and continuum descriptions of dense fluids.

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  • Received 30 December 2006

DOI:https://doi.org/10.1103/PhysRevE.76.016709

©2007 American Physical Society

Authors & Affiliations

E. M. Kotsalis1, J. H. Walther1,2, and P. Koumoutsakos1

  • 1Computational Science and Engineering Laboratory, ETH Zurich, CH-8092, Switzerland
  • 2Department of Mechanical Engineering, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Vol. 76, Iss. 1 — July 2007

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