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

E.M. Kotsalis, Jens Honore Walther, P. Koumoutsakos

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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. D
Original languageEnglish
JournalPhysical Review E
Volume76
Issue number1
Pages (from-to)016709
ISSN2470-0045
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright 2007 American Physical Society

Keywords

  • WALL
  • CARBON NANOTUBES
  • PARTICLE
  • FLOW
  • FLUID
  • MOLECULAR-DYNAMICS

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