title: Control algorithm for multiscale flow simulations of water.
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.
authors.affiliation: ETH Zurich, CH-8092, Switzerland.
authors.forename: Evangelos M
authors.initials: EM
authors.lastname: Kotsalis
authors.forename: Jens H
authors.initials: JH
authors.lastname: Walther
authors.forename: Efthimios
authors.initials: E
authors.lastname: Kaxiras
authors.forename: Petros
authors.initials: P
authors.lastname: Koumoutsakos