PARAMETRIC STUDY OF A MULTISCALE FLUIDIC SYSTEM USING A HYBRID CFD-MD APPROACH

Hybrid continuum uid dynamics (CFD) molecular dynamics (MD) simula- tion methodology is a reliable simulation approach capable of accurately describing the ow at both molecular and macroscopic scales. In this approach the continuum and molecular domains are coupled through an overlap region that facilitates the exchange of information between them forcing the two descriptions to match each other by imposing constrained molecular dynamics and boundary conditions based on time and spatial averaging of rel- evant physical properties in the overlap region. Despite the recent developments reported in literature, most of them tested against small idealized pure atomistic simulations, there are a few methodological and implementation issues that need further renement, testing