Seamless multiscale modeling of complex fluids using fiber bundle dynamics

Abstract

We present a seamless multiscale model and an efficient coupling scheme for the study of complex fluids. The multiscale model consists of macroscale conservation laws for mass and momentum, molecular dynamics on fiber bundles, as well as the Irving-Kirkwood formula which links the macroscale stress tensor with the microscopic variables. The macroscale and microscale models are solved with a macro time step and a micro time step respectively. The two models are synchronized at each time step by exchanging the velocity gradient (from macro to micro) and the stress tensor (from micro to macro). The multiscale method is applied to study the dynamics of polymer fluids in a channel driven by external forces.