TY - JOUR

T1 - Control algorithm for multiscale flow simulations of water

A1 - Kotsalis,E. M.

A1 - Walther,Jens Honore

A1 - Kaxiras,E.

A1 - Koumoutsakos,P.

AU - Kotsalis,E. M.

AU - Walther,Jens Honore

AU - Kaxiras,E.

AU - Koumoutsakos,P.

PB - American Physical Society

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

KW - water

KW - liquid theory

KW - decomposition

KW - Couette flow

KW - fluid oscillations

KW - flow simulation

UR - http://link.aps.org/doi/10.1103/PhysRevE.79.045701

U2 - 10.1103/PhysRevE.79.045701

DO - 10.1103/PhysRevE.79.045701

JO - Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)

JF - Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)

SN - 1539-3755

IS - 4

VL - 79

SP - 045701

ER -