A Continuum - Molecular Dynamics Hybrid Method for Micro- and Nano-Fluid Flow

A computer program based on a Molecular Dynamics-Continuum hybrid numerical method has been developed in which the Navier-Stokes equations are solved in the continuum region and the atomistic molecular dynamics in molecular region. The prepared algorithm and the computer code are capable of computing flows in micro and nano-scale geometries. The coupling between the continuum equations and the molecular dynamics is constructed through constrained dynamics within an overlap region where both molecular and continuum equations are solved simultaneously. An Overlap region is introduced in two directions to improve the choice of using molecular region in smaller areas. The proposed method is used to simulate steady and start-up Couette flow showing quantitative agreement with results from analytical solutions and full molecular dynamics simulations.