Control algorithm for multiscale flow simulations of water

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

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Abstract

We present a multiscale algorithm to couple atomistic water models with continuum incompressible flow simulations via a Schwarz domain decomposition approach. The coupling introduces an inhomogeneity in the description of the atomistic domain and prevents the use of periodic boundary conditions. The use of a mass conserving specular wall results in turn to spurious oscillations in the density profile of the atomistic description of water. These oscillations can be eliminated by using an external boundary force that effectively accounts for the virial component of the pressure. In this Rapid Communication, we extend a control algorithm, previously introduced for monatomic molecules, to the case of atomistic water and demonstrate the effectiveness of this approach. The proposed computational method is validated for the cases of equilibrium and Couette flow of water.
Original languageEnglish
JournalPhysical Review E
Volume79
Issue number4
Pages (from-to)045701
ISSN2470-0045
DOIs
Publication statusPublished - 2009

Bibliographical note

Copyright 2009 American Physical Society

Keywords

  • water
  • liquid theory
  • decomposition
  • Couette flow
  • fluid oscillations
  • flow simulation

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