Splitting Approach to Coupled Navier-Stokes and Molecular Dynamics Equations
Jürgen Geiser · 2012
In this paper, we present a multi-scale method with a splitting approach based on iterative operator splitting methods, which takes into account the disparity of the macro- and microscopic scales. We couple the Navier–Stokes and the Molecular Dynamics equations, while taking into account their underlying scales. The underlying ideas are to save computational costs by decoupling complicated systems. Combining relaxation methods and averaging techniques we can optimize the computational effort. The motivation arose from modeling fluid transport under the influence of a multiscale problem, which has to be solved with smaller time scales, e.g., non-Newtonian flow problem. The applications include colloid damper or fluid–solid problems, where we study an area where the Navier–Stokes equations have less information about the stream field and we need at least the Boltzmann equation to obtain enough information about the whole density field. A novel research field is, e.g., Carbon Nanotubes, where we have to couple macro- and micromodels and obtain a fluid–solid area which uses the Lennard–Jones fluid model.