Resolving singular forces in cavity flow: Multiscale modeling from atoms to millimeters

Abstract

A multiscale approach for fluid flow is developed that retains an atomistic description in key regions. The method is applied to a classic problem where all scales contribute: The force on a moving wall bounding a fluid-filled cavity. Continuum equations predict an infinite force due to stress singularities. Following the stress over more than six decades in length in systems with characteristic scales of millimeters and milliseconds allows us to resolve the singularities and determine the force for the first time. The speedup over pure atomistic calculations is more than fourteen orders of magnitude. We find a universal dependence on the macroscopic Reynolds number, and large atomistic effects that depend on wall velocity and interactions.