Molecular dynamics–continuum hybrid computations: A tool for studying complex fluid flows

Abstract

A generic algorithm is presented for coupling a molecular dynamics (MD) simulation to a continuum-based computation for a fluid system. The coupling is achieved by constraining the dynamics of fluid molecules in the vicinity of the MD-continuum interface. The validity of the hybrid method is demonstrated for a unidirectional, startup flow of a simple fluid near a solid surface. By vastly extending the length scales accessible in MD simulations, the method makes possible an efficient study of the macroscopic ramifications of microscopic interfacial phenomena.