Coarse-Grain Molecular Fluid Mechanics

In this investigation we explore the use of coarse-grain molecular simulations to explore fluid mechanics and boundary conditions in liquids. In these numerical experiments, coarse-grain molecular liquids are subjected to simple shear flow, pressure-driven flow, and falling-ball rheometer. Temporal and spatial averaging is used to average both the momentum transport and the boundary conditions. The key to success of a first-principle multiscale approach to fluid mechanics is insuring the application of the appropriate conservation laws in deriving the potentials based on molecular-scale simulations. Very large-scale molecular dynamic simulations will be compared with coarse-grain and continuum level simulations in a variety of flow fields.