We present a new hybrid method which applies molecular dynamics (MD) in regions of a computatational domain where nano-scale phenomena occurs, and couple it with a Navier-Stokes continuum formulation where applicable. We employ a domain decomposition method for multiple sub-domains. Coupling regions of arbitrary geometries may be selected intermittent to MD and N-S sub-domains, which consist of Dirichlet boundary conditions. In the continuum-to-MD boundary condition scheme, we employ a new non-periodic method that controls hydrodynamic state properties in local cells of the mesh. We demonstrate the method to a shear flow problem with a complex wall protrusion, and other complex nanochannel flows.
Journal: TechConnect Briefs
Volume: 2, Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Published: June 21, 2010
Pages: 645 - 648
Industry sectors: Advanced Materials & Manufacturing | Sensors, MEMS, Electronics
Topics: Informatics, Modeling & Simulation