Control algorithm for multiscale flow simulations of water
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Date
2009-04-13
Publication Type
Journal Article
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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. © 2009 The American Physical Society.
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published
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Journal / series
Volume
79 (4)
Pages / Article No.
045701
Publisher
American Physical Society
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Date created
Subject
Couette flow; decomposition; flow simulation; fluid oscillations; liquid theory; water
Organisational unit
03499 - Koumoutsakos, Petros (ehemalig) / Koumoutsakos, Petros (former)
Notes
Received 3 December 2008, Published 13 April 2009.