Molecular dynamics simulations of Couette flow

Abstract

In this work, the first steps towards developing a continuum-molecular coupled simulation technique are presented, for the purpose of computing macroscopic systems of confined fluids. The idea is to compute the interface wall-fluid by Molecular Dynamics (MD) simulations, where Lennard-Jones potential (and others) have been employed for the molecular interactions, so the usual no slip boundary condition is not specified. Instead, a shear rate can be imposed at the wall, which allows the calculation of wall material properties by means of an iterative method. The remaining fluid regionwill be computed by a spectral hpmethod.We presentMD simulations of a Couette flow, and the results of the developed boundary conditions from the wall fluid interaction.