Towards multi-scale modelling of complex liquids using hybrid particle—continuum schemes

Abstract

Owing to the interplay between molecular and mesoscopic processes, the modelling and simulation of complex liquids at nano- and micron-scales require a multi-scale approach. A hybrid technique is proposed to handle multi-scale phenomena, which retains the full molecular nature of the system where it is of interest while coarse-graining it elsewhere. The method couples molecular dynamics (MD) and fluctuating hydrodynamics (FH) based on the Landau theory. Mean flows involving transport of transversal (shear) and longitudinal momentum (sound) are coupled across the interface of both MD and FH domains. Hydrodynamic fluctuations of mass and momentum are transferred, preserving consistency with hydrodynamics and thermodynamics. Here the hybrid method is illustrated by studying the reflection of water sound waves against a lipid (dimyristoylphosphatidylcholine) monolayer.